3-[2-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-oxopyrrolidin-1-yl]benzoic acid

C29H26ClNO4 — CID 90836434

IUPAC3-[2-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-oxopyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)CCC2C2=C(c3cc(Cl)ccc3OCc3ccccc3)CCC2)c1
InChIInChI=1S/C29H26ClNO4/c30-21-12-14-27(35-18-19-6-2-1-3-7-19)25(17-21)23-10-5-11-24(23)26-13-15-28(32)31(26)22-9-4-8-20(16-22)29(33)34/h1-4,6-9,12,14,16-17,26H,5,10-11,13,15,18H2,(H,33,34)
InChIKeyUDRJFSRKZRUGLD-UHFFFAOYSA-N
MW487.98 g/mol
LogP6.75
Rot. Bonds7

About 3-[2-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-oxopyrrolidin-1-yl]benzoic acid

3-[2-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-oxopyrrolidin-1-yl]benzoic acid (PubChem CID 90836434) has the molecular formula C29H26ClNO4 and a molecular weight of 487.98 g/mol. Its IUPAC name is 3-[2-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-oxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-oxopyrrolidin-1-yl]benzoic acid
PubChem CID90836434
Molecular FormulaC29H26ClNO4
Molecular Weight487.98 g/mol
Exact Mass487.16
IUPAC Name3-[2-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-oxopyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)CCC2C2=C(c3cc(Cl)ccc3OCc3ccccc3)CCC2)c1
InChIInChI=1S/C29H26ClNO4/c30-21-12-14-27(35-18-19-6-2-1-3-7-19)25(17-21)23-10-5-11-24(23)26-13-15-28(32)31(26)22-9-4-8-20(16-22)29(33)34/h1-4,6-9,12,14,16-17,26H,5,10-11,13,15,18H2,(H,33,34)
InChIKeyUDRJFSRKZRUGLD-UHFFFAOYSA-N
XLogP6.75
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.98
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]methyl]benzoic acid
CID 90751599
3-[3-(5-chloro-2-phenylmethoxyphenyl)-5-oxo-2H-furan-4-yl]benzoic acid
CID 11154379
5-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]-2-fluorobenzoic acid
CID 21112963
2-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]pyridine
CID 70971545
3-[3-(5-chloro-2-phenylmethoxyphenyl)pyrazin-2-yl]benzoic acid
CID 11429983
sodium 6-[2-(5-chloro-2-phenylmethoxyphenyl)cyclohexen-1-yl]pyridine-2-carboxylate
CID 59808916
ethyl 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-5-(2-oxopyrrolidin-1-yl)benzoate
CID 90852947
2-[2-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine
CID 91031962
3-[[4-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 142249318
6-[2-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid;(4-chlorophenyl)methyl 6-[2-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate
CID 162114702
5-[2-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-3-carboxylic acid
CID 10217107
4-bromo-3-(5-chloro-2-phenylmethoxyphenyl)-2H-furan-5-one
CID 59840785

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-oxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 3-[2-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-oxopyrrolidin-1-yl]benzoic acid (CID 90836434) is 3-[2-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-oxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-oxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-oxopyrrolidin-1-yl]benzoic acid is O=C(O)c1cccc(N2C(=O)CCC2C2=C(c3cc(Cl)ccc3OCc3ccccc3)CCC2)c1.
What is the InChIKey of 3-[2-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-oxopyrrolidin-1-yl]benzoic acid?
The InChIKey is UDRJFSRKZRUGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClNO4/c30-21-12-14-27(35-18-19-6-2-1-3-7-19)25(17-21)23-10-5-11-24(23)26-13-15-28(32)31(26)22-9-4-8-20(16-22)29(33)34/h1-4,6-9,12,14,16-17,26H,5,10-11,13,15,18H2,(H,33,34).
What are the key properties of 3-[2-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-oxopyrrolidin-1-yl]benzoic acid?
3-[2-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-oxopyrrolidin-1-yl]benzoic acid has a molecular weight of 487.98 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-oxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 90836434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).