[3-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate

C35H42F3NO5 — CID 155262654

IUPAC[3-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate
SMILESCCCCCc1ccc(-c2cc3ccc(OC4CCC(OC(=O)C5(C)N(C)C5(C)C)C4C(F)(F)F)cc3oc2=O)c(CC)c1
InChIInChI=1S/C35H42F3NO5/c1-7-9-10-11-21-12-15-25(22(8-2)18-21)26-19-23-13-14-24(20-29(23)43-31(26)40)42-27-16-17-28(30(27)35(36,37)38)44-32(41)34(5)33(3,4)39(34)6/h12-15,18-20,27-28,30H,7-11,16-17H2,1-6H3
InChIKeyBMZQVERXDHFVFZ-UHFFFAOYSA-N
MW613.72 g/mol
LogP7.87
Rot. Bonds10

About [3-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate

[3-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate (PubChem CID 155262654) has the molecular formula C35H42F3NO5 and a molecular weight of 613.72 g/mol. Its IUPAC name is [3-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate.

Molecular Properties

Compound Name[3-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate
PubChem CID155262654
Molecular FormulaC35H42F3NO5
Molecular Weight613.72 g/mol
Exact Mass613.30
IUPAC Name[3-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate
SMILESCCCCCc1ccc(-c2cc3ccc(OC4CCC(OC(=O)C5(C)N(C)C5(C)C)C4C(F)(F)F)cc3oc2=O)c(CC)c1
InChIInChI=1S/C35H42F3NO5/c1-7-9-10-11-21-12-15-25(22(8-2)18-21)26-19-23-13-14-24(20-29(23)43-31(26)40)42-27-16-17-28(30(27)35(36,37)38)44-32(41)34(5)33(3,4)39(34)6/h12-15,18-20,27-28,30H,7-11,16-17H2,1-6H3
InChIKeyBMZQVERXDHFVFZ-UHFFFAOYSA-N
XLogP7.87
TPSA68.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.72
LogP ≤ 57.87
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate
CID 155262563
[3-(2-oxo-3-phenylchromen-7-yl)oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate
CID 155262648
3-(2-ethyl-4-hexylphenyl)-7-methoxychromen-2-one
CID 166685960
[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] prop-2-enoate
CID 146390582
[3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate
CID 162608919
[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
3-(2-ethyl-4-pentylphenyl)-7-sulfanylchromen-2-one
CID 126606369
12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate
CID 162487863
7-methoxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one
CID 166685930
[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-2-(trifluoromethyl)cyclopentyl] 2,2-dimethylpropanoate
CID 155266337
[3-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylpropanoate
CID 155265545
[2-oxo-3-(4-pentylphenyl)chromen-7-yl] acetate
CID 126596683

Frequently Asked Questions

What is the IUPAC name of [3-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate?
The IUPAC name of [3-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate (CID 155262654) is [3-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate.
What is the SMILES notation for [3-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate?
The canonical SMILES for [3-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate is CCCCCc1ccc(-c2cc3ccc(OC4CCC(OC(=O)C5(C)N(C)C5(C)C)C4C(F)(F)F)cc3oc2=O)c(CC)c1.
What is the InChIKey of [3-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate?
The InChIKey is BMZQVERXDHFVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F3NO5/c1-7-9-10-11-21-12-15-25(22(8-2)18-21)26-19-23-13-14-24(20-29(23)43-31(26)40)42-27-16-17-28(30(27)35(36,37)38)44-32(41)34(5)33(3,4)39(34)6/h12-15,18-20,27-28,30H,7-11,16-17H2,1-6H3.
What are the key properties of [3-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate?
[3-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate has a molecular weight of 613.72 g/mol, XLogP of 7.87, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate is sourced from PubChem (CID 155262654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).