[4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] 2-methylprop-2-enoate

C30H33F3O6 — CID 153306106

IUPAC[4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COc1ccc2cc(-c3ccc(CCCCC)cc3OC)c(=O)oc2c1)CC(F)(F)F
InChIInChI=1S/C30H33F3O6/c1-5-6-7-8-20-9-12-24(27(13-20)36-4)25-14-22-10-11-23(15-26(22)39-29(25)35)37-17-21(16-30(31,32)33)18-38-28(34)19(2)3/h9-15,21H,2,5-8,16-18H2,1,3-4H3
InChIKeyCRXQQSSHQQSEOD-UHFFFAOYSA-N
MW546.58 g/mol
LogP7.27
Rot. Bonds13

About [4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] 2-methylprop-2-enoate

[4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] 2-methylprop-2-enoate (PubChem CID 153306106) has the molecular formula C30H33F3O6 and a molecular weight of 546.58 g/mol. Its IUPAC name is [4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] 2-methylprop-2-enoate
PubChem CID153306106
Molecular FormulaC30H33F3O6
Molecular Weight546.58 g/mol
Exact Mass546.22
IUPAC Name[4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COc1ccc2cc(-c3ccc(CCCCC)cc3OC)c(=O)oc2c1)CC(F)(F)F
InChIInChI=1S/C30H33F3O6/c1-5-6-7-8-20-9-12-24(27(13-20)36-4)25-14-22-10-11-23(15-26(22)39-29(25)35)37-17-21(16-30(31,32)33)18-38-28(34)19(2)3/h9-15,21H,2,5-8,16-18H2,1,3-4H3
InChIKeyCRXQQSSHQQSEOD-UHFFFAOYSA-N
XLogP7.27
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.58
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4,4,4-trifluoro-2-[[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] prop-2-enoate
CID 170017671
[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate
CID 160898067
[4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2-methylprop-2-enoate
CID 146390920
[4,4,4-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]butyl] 2-tert-butyl-3,3-dimethylbutanoate
CID 155262515
[3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxyoctyl] 2-methylprop-2-enoate
CID 153306075
[3-[1,3-bis[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxy]propan-2-yloxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate
CID 153454769
[4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate
CID 153306070
[3,3,4,4,5,5,6,6-octafluoro-8-[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxyoctyl] 2-methylprop-2-enoate
CID 162061589
[3,3,3-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl]propyl] 2-methylprop-2-enoate
CID 155262358
[2-hydroxy-3-[2-[2-hydroxy-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]propoxy]ethoxy]propyl] 2-methylprop-2-enoate
CID 155005032
1,3-bis[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-6-yl]oxy]propan-2-yloxymethyl 2-methylprop-2-enoate
CID 153454849
7-hydroxy-3-(2-methoxy-4-pentylphenyl)chromen-2-one
CID 146412159

Frequently Asked Questions

What is the IUPAC name of [4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] 2-methylprop-2-enoate?
The IUPAC name of [4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] 2-methylprop-2-enoate (CID 153306106) is [4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] 2-methylprop-2-enoate?
The canonical SMILES for [4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(COc1ccc2cc(-c3ccc(CCCCC)cc3OC)c(=O)oc2c1)CC(F)(F)F.
What is the InChIKey of [4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] 2-methylprop-2-enoate?
The InChIKey is CRXQQSSHQQSEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3O6/c1-5-6-7-8-20-9-12-24(27(13-20)36-4)25-14-22-10-11-23(15-26(22)39-29(25)35)37-17-21(16-30(31,32)33)18-38-28(34)19(2)3/h9-15,21H,2,5-8,16-18H2,1,3-4H3.
What are the key properties of [4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] 2-methylprop-2-enoate?
[4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] 2-methylprop-2-enoate has a molecular weight of 546.58 g/mol, XLogP of 7.27, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] 2-methylprop-2-enoate is sourced from PubChem (CID 153306106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).