ethyl 2-[3-[2-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenyl]ethyl]phenyl]acetate

C37H32F4O4 — CID 90745711

IUPACethyl 2-[3-[2-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenyl]ethyl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(CCc2cccc(C3CC(c4ccc(F)cc4)C=C3C(=O)c3c(F)cc(F)cc3F)c2OC)c1
InChIInChI=1S/C37H32F4O4/c1-3-45-34(42)17-23-7-4-6-22(16-23)10-11-25-8-5-9-29(37(25)44-2)30-18-26(24-12-14-27(38)15-13-24)19-31(30)36(43)35-32(40)20-28(39)21-33(35)41/h4-9,12-16,19-21,26,30H,3,10-11,17-18H2,1-2H3
InChIKeyHACXIYUAJJUIQF-UHFFFAOYSA-N
MW616.65 g/mol
LogP8.22
Rot. Bonds11

About ethyl 2-[3-[2-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenyl]ethyl]phenyl]acetate

ethyl 2-[3-[2-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenyl]ethyl]phenyl]acetate (PubChem CID 90745711) has the molecular formula C37H32F4O4 and a molecular weight of 616.65 g/mol. Its IUPAC name is ethyl 2-[3-[2-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenyl]ethyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenyl]ethyl]phenyl]acetate
PubChem CID90745711
Molecular FormulaC37H32F4O4
Molecular Weight616.65 g/mol
Exact Mass616.22
IUPAC Nameethyl 2-[3-[2-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenyl]ethyl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(CCc2cccc(C3CC(c4ccc(F)cc4)C=C3C(=O)c3c(F)cc(F)cc3F)c2OC)c1
InChIInChI=1S/C37H32F4O4/c1-3-45-34(42)17-23-7-4-6-22(16-23)10-11-25-8-5-9-29(37(25)44-2)30-18-26(24-12-14-27(38)15-13-24)19-31(30)36(43)35-32(40)20-28(39)21-33(35)41/h4-9,12-16,19-21,26,30H,3,10-11,17-18H2,1-2H3
InChIKeyHACXIYUAJJUIQF-UHFFFAOYSA-N
XLogP8.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.65
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[3-[2-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenyl]ethyl]phenyl]acetate with MolForge

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Related Compounds

1-[3-[2-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenyl]ethyl]phenyl]propan-2-one
CID 90826257
1-[2-ethyl-3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenyl]decan-3-one
CID 90928201
1-[2-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]phenoxy]nonane-2,6-dione
CID 91406001
ethyl 2-(3-fluoro-4-methoxy-5-methylphenyl)acetate
CID 171008666
ethane;ethyl 2-[3-(bromomethyl)phenyl]acetate;methanamine
CID 143592739
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
[3-(2-ethoxy-2-oxoethyl)phenyl]boronic acid
CID 53216302
1-[3-[2-[2-ethyl-3-[4-(4-methylphenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]phenyl]ethyl]phenyl]butan-1-one
CID 58025868
ethyl 2-(3-methoxy-4-methylsulfanylphenyl)acetate
CID 91881387
ethyl 2-(3-cyclopropyloxyphenyl)acetate
CID 114522675
ethyl 2-(3-sulfanylphenyl)acetate
CID 66764945
1-[3-[2-[3-[3-(cyclohexanecarbonyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenyl]ethyl]phenyl]ethanone
CID 67149443

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenyl]ethyl]phenyl]acetate?
The IUPAC name of ethyl 2-[3-[2-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenyl]ethyl]phenyl]acetate (CID 90745711) is ethyl 2-[3-[2-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenyl]ethyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[2-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenyl]ethyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-[2-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenyl]ethyl]phenyl]acetate is CCOC(=O)Cc1cccc(CCc2cccc(C3CC(c4ccc(F)cc4)C=C3C(=O)c3c(F)cc(F)cc3F)c2OC)c1.
What is the InChIKey of ethyl 2-[3-[2-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenyl]ethyl]phenyl]acetate?
The InChIKey is HACXIYUAJJUIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F4O4/c1-3-45-34(42)17-23-7-4-6-22(16-23)10-11-25-8-5-9-29(37(25)44-2)30-18-26(24-12-14-27(38)15-13-24)19-31(30)36(43)35-32(40)20-28(39)21-33(35)41/h4-9,12-16,19-21,26,30H,3,10-11,17-18H2,1-2H3.
What are the key properties of ethyl 2-[3-[2-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenyl]ethyl]phenyl]acetate?
ethyl 2-[3-[2-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenyl]ethyl]phenyl]acetate has a molecular weight of 616.65 g/mol, XLogP of 8.22, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenyl]ethyl]phenyl]acetate is sourced from PubChem (CID 90745711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).