[3-[4-ethyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl prop-2-enoate;[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate;tris([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl prop-2-enoate);bis([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]sulfanylmethyl prop-2-enoate);[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate

C192H168F24O41S2 — CID 159272392

IUPAC[3-[4-ethyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl prop-2-enoate;[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate;tris([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl prop-2-enoate);bis([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]sulfanylmethyl prop-2-enoate);[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate
SMILESC=CC(=O)OCOc1ccc2cc(-c3ccc(CC)cc3OC(F)(F)F)c(=O)oc2c1.C=CC(=O)OCOc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)c(=O)oc2c1.C=CC(=O)OCOc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)c(=O)oc2c1.C=CC(=O)OCOc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)c(=O)oc2c1.C=CC(=O)OCOc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)c(=O)oc2c1.C=CC(=O)OCOc1ccc2cc(-c3ccc(OC(F)(F)F)cc3)c(=O)oc2c1.C=CC(=O)OCSc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)c(=O)oc2c1.C=CC(=O)OCSc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C25H23F3O6.3C25H23F3O5.2C25H23F3O4S.C22H17F3O6.C20H13F3O6/c1-3-5-6-7-16-8-11-19(22(12-16)34-25(26,27)28)20-13-17-9-10-18(14-21(17)33-24(20)30)31-15-32-23(29)4-2;3*1-3-5-6-7-16-8-11-19(21(12-16)25(26,27)28)20-13-17-9-10-18(14-22(17)33-24(20)30)31-15-32-23(29)4-2;2*1-3-5-6-7-16-8-11-19(21(12-16)25(26,27)28)20-13-17-9-10-18(14-22(17)32-24(20)30)33-15-31-23(29)4-2;1-3-13-5-8-16(19(9-13)31-22(23,24)25)17-10-14-6-7-15(11-18(14)30-21(17)27)28-12-29-20(26)4-2;1-2-18(24)27-11-26-15-8-5-13-9-16(19(25)28-17(13)10-15)12-3-6-14(7-4-12)29-20(21,22)23/h4,8-14H,2-3,5-7,15H2,1H3;5*4,8-14H,2-3,5-7,15H2,1H3;4-11H,2-3,12H2,1H3;2-10H,1,11H2
InChIKeyKXWLCIHMWBCZHG-UHFFFAOYSA-N
MW3651.50 g/mol
LogP48.38
Rot. Bonds68

About [3-[4-ethyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl prop-2-enoate;[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate;tris([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl prop-2-enoate);bis([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]sulfanylmethyl prop-2-enoate);[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate

[3-[4-ethyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl prop-2-enoate;[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate;tris([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl prop-2-enoate);bis([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]sulfanylmethyl prop-2-enoate);[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate (PubChem CID 159272392) has the molecular formula C192H168F24O41S2 and a molecular weight of 3651.50 g/mol. Its IUPAC name is [3-[4-ethyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl prop-2-enoate;[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate;tris([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl prop-2-enoate);bis([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]sulfanylmethyl prop-2-enoate);[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate.

Molecular Properties

Compound Name[3-[4-ethyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl prop-2-enoate;[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate;tris([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl prop-2-enoate);bis([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]sulfanylmethyl prop-2-enoate);[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate
PubChem CID159272392
Molecular FormulaC192H168F24O41S2
Molecular Weight3651.50 g/mol
Exact Mass3649.01
IUPAC Name[3-[4-ethyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl prop-2-enoate;[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate;tris([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl prop-2-enoate);bis([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]sulfanylmethyl prop-2-enoate);[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate
SMILESC=CC(=O)OCOc1ccc2cc(-c3ccc(CC)cc3OC(F)(F)F)c(=O)oc2c1.C=CC(=O)OCOc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)c(=O)oc2c1.C=CC(=O)OCOc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)c(=O)oc2c1.C=CC(=O)OCOc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)c(=O)oc2c1.C=CC(=O)OCOc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)c(=O)oc2c1.C=CC(=O)OCOc1ccc2cc(-c3ccc(OC(F)(F)F)cc3)c(=O)oc2c1.C=CC(=O)OCSc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)c(=O)oc2c1.C=CC(=O)OCSc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C25H23F3O6.3C25H23F3O5.2C25H23F3O4S.C22H17F3O6.C20H13F3O6/c1-3-5-6-7-16-8-11-19(22(12-16)34-25(26,27)28)20-13-17-9-10-18(14-21(17)33-24(20)30)31-15-32-23(29)4-2;3*1-3-5-6-7-16-8-11-19(21(12-16)25(26,27)28)20-13-17-9-10-18(14-22(17)33-24(20)30)31-15-32-23(29)4-2;2*1-3-5-6-7-16-8-11-19(21(12-16)25(26,27)28)20-13-17-9-10-18(14-22(17)32-24(20)30)33-15-31-23(29)4-2;1-3-13-5-8-16(19(9-13)31-22(23,24)25)17-10-14-6-7-15(11-18(14)30-21(17)27)28-12-29-20(26)4-2;1-2-18(24)27-11-26-15-8-5-13-9-16(19(25)28-17(13)10-15)12-3-6-14(7-4-12)29-20(21,22)23/h4,8-14H,2-3,5-7,15H2,1H3;5*4,8-14H,2-3,5-7,15H2,1H3;4-11H,2-3,12H2,1H3;2-10H,1,11H2
InChIKeyKXWLCIHMWBCZHG-UHFFFAOYSA-N
XLogP48.38
TPSA535.15 Ų
H-Bond Donors
H-Bond Acceptors43
Rotatable Bonds68
Heavy Atoms259
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003651.50
LogP ≤ 548.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-[4-ethyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl prop-2-enoate;[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate;tris([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl prop-2-enoate);bis([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]sulfanylmethyl prop-2-enoate);[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate with MolForge

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Related Compounds

[3-[4-ethyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl 2-methylprop-2-enoate;[3-[4-ethyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl prop-2-enoate;[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl 2-methylprop-2-enoate;[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate;tris([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl prop-2-enoate);bis([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]sulfanylmethyl prop-2-enoate);[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate
CID 163907460
[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl prop-2-enoate
CID 140898568
[3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxyoctyl] prop-2-enoate
CID 153306097
[2,3-dimethyl-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxybutan-2-yl] prop-2-enoate
CID 145263260
[3,3,4,4,5,5,6,6-octafluoro-8-[3-[4-hexyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanyloctyl] prop-2-enoate
CID 170022747
[3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] prop-2-enoate
CID 146390677
[4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate
CID 153306070
[3,3,3-trifluoro-2-methyl-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl]propyl] 2-(2-aminopropan-2-yl)-2,4,4-trimethylpentanoate
CID 155262506
7-methoxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one
CID 166685930
1,5-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]pentan-3-yloxymethyl prop-2-enoate
CID 153454794
12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate
CID 162487863
7-[2-[[(1,1-difluoro-2-methoxyethoxy)-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl]sulfanyl-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one
CID 155262601

Frequently Asked Questions

What is the IUPAC name of [3-[4-ethyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl prop-2-enoate;[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate;tris([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl prop-2-enoate);bis([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]sulfanylmethyl prop-2-enoate);[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate?
The IUPAC name of [3-[4-ethyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl prop-2-enoate;[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate;tris([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl prop-2-enoate);bis([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]sulfanylmethyl prop-2-enoate);[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate (CID 159272392) is [3-[4-ethyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl prop-2-enoate;[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate;tris([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl prop-2-enoate);bis([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]sulfanylmethyl prop-2-enoate);[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate.
What is the SMILES notation for [3-[4-ethyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl prop-2-enoate;[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate;tris([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl prop-2-enoate);bis([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]sulfanylmethyl prop-2-enoate);[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate?
The canonical SMILES for [3-[4-ethyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl prop-2-enoate;[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate;tris([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl prop-2-enoate);bis([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]sulfanylmethyl prop-2-enoate);[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate is C=CC(=O)OCOc1ccc2cc(-c3ccc(CC)cc3OC(F)(F)F)c(=O)oc2c1.C=CC(=O)OCOc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)c(=O)oc2c1.C=CC(=O)OCOc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)c(=O)oc2c1.C=CC(=O)OCOc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)c(=O)oc2c1.C=CC(=O)OCOc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)c(=O)oc2c1.C=CC(=O)OCOc1ccc2cc(-c3ccc(OC(F)(F)F)cc3)c(=O)oc2c1.C=CC(=O)OCSc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)c(=O)oc2c1.C=CC(=O)OCSc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)c(=O)oc2c1.
What is the InChIKey of [3-[4-ethyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl prop-2-enoate;[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate;tris([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl prop-2-enoate);bis([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]sulfanylmethyl prop-2-enoate);[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate?
The InChIKey is KXWLCIHMWBCZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3O6.3C25H23F3O5.2C25H23F3O4S.C22H17F3O6.C20H13F3O6/c1-3-5-6-7-16-8-11-19(22(12-16)34-25(26,27)28)20-13-17-9-10-18(14-21(17)33-24(20)30)31-15-32-23(29)4-2;3*1-3-5-6-7-16-8-11-19(21(12-16)25(26,27)28)20-13-17-9-10-18(14-22(17)33-24(20)30)31-15-32-23(29)4-2;2*1-3-5-6-7-16-8-11-19(21(12-16)25(26,27)28)20-13-17-9-10-18(14-22(17)32-24(20)30)33-15-31-23(29)4-2;1-3-13-5-8-16(19(9-13)31-22(23,24)25)17-10-14-6-7-15(11-18(14)30-21(17)27)28-12-29-20(26)4-2;1-2-18(24)27-11-26-15-8-5-13-9-16(19(25)28-17(13)10-15)12-3-6-14(7-4-12)29-20(21,22)23/h4,8-14H,2-3,5-7,15H2,1H3;5*4,8-14H,2-3,5-7,15H2,1H3;4-11H,2-3,12H2,1H3;2-10H,1,11H2.
What are the key properties of [3-[4-ethyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl prop-2-enoate;[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate;tris([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl prop-2-enoate);bis([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]sulfanylmethyl prop-2-enoate);[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate?
[3-[4-ethyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl prop-2-enoate;[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate;tris([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl prop-2-enoate);bis([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]sulfanylmethyl prop-2-enoate);[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate has a molecular weight of 3651.50 g/mol, XLogP of 48.38, 68 rotatable bonds, 0 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-ethyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl prop-2-enoate;[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate;tris([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl prop-2-enoate);bis([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]sulfanylmethyl prop-2-enoate);[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate is sourced from PubChem (CID 159272392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).