3-[[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenoxy]methyl]benzoic acid

C25H28ClNO4 — CID 11955702

IUPAC3-[[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(CC3CCN(C4CCCCC4)C3=O)c(Cl)c2)c1
InChIInChI=1S/C25H28ClNO4/c26-23-15-22(31-16-17-5-4-6-20(13-17)25(29)30)10-9-18(23)14-19-11-12-27(24(19)28)21-7-2-1-3-8-21/h4-6,9-10,13,15,19,21H,1-3,7-8,11-12,14,16H2,(H,29,30)
InChIKeyPQWHKFJTZZZAEJ-UHFFFAOYSA-N
MW441.96 g/mol
LogP5.34
Rot. Bonds7

About 3-[[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenoxy]methyl]benzoic acid

3-[[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenoxy]methyl]benzoic acid (PubChem CID 11955702) has the molecular formula C25H28ClNO4 and a molecular weight of 441.96 g/mol. Its IUPAC name is 3-[[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenoxy]methyl]benzoic acid
PubChem CID11955702
Molecular FormulaC25H28ClNO4
Molecular Weight441.96 g/mol
Exact Mass441.17
IUPAC Name3-[[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(CC3CCN(C4CCCCC4)C3=O)c(Cl)c2)c1
InChIInChI=1S/C25H28ClNO4/c26-23-15-22(31-16-17-5-4-6-20(13-17)25(29)30)10-9-18(23)14-19-11-12-27(24(19)28)21-7-2-1-3-8-21/h4-6,9-10,13,15,19,21H,1-3,7-8,11-12,14,16H2,(H,29,30)
InChIKeyPQWHKFJTZZZAEJ-UHFFFAOYSA-N
XLogP5.34
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.96
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenoxy]methyl]benzoic acid with MolForge

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Related Compounds

N-benzyl-3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]benzamide
CID 163623846
4-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid
CID 141189380
3-[(2-chloro-4-piperidin-1-ylphenyl)methyl]-1-cyclohexylpyrrolidin-2-one
CID 59299346
3-[(3-chlorophenyl)methyl]-1-cyclohexylpyrrolidin-2-one
CID 11637879
3-[[4-[4-(2-aminoethoxy)-2-ethenylphenyl]-2-chlorophenyl]methyl]-1-cyclohexylpyrrolidin-2-one
CID 143225141
(3S)-3-benzyl-1-cyclohexylpyrrolidin-2-one
CID 129365070
3-[[2-(3-chloro-2-oxopropoxy)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one
CID 87681590
3-[(4-phenylphenoxy)methyl]benzoic acid
CID 18707489
3-[3-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid
CID 66805737
ethyl 2-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]phenoxy]acetate
CID 11569665
4-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperazine-1-carboxylic acid
CID 69088248
1-cyclohexyl-3-[(4-phenylphenyl)methyl]pyrrolidin-2-one
CID 11695680

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenoxy]methyl]benzoic acid (CID 11955702) is 3-[[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenoxy]methyl]benzoic acid is O=C(O)c1cccc(COc2ccc(CC3CCN(C4CCCCC4)C3=O)c(Cl)c2)c1.
What is the InChIKey of 3-[[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenoxy]methyl]benzoic acid?
The InChIKey is PQWHKFJTZZZAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO4/c26-23-15-22(31-16-17-5-4-6-20(13-17)25(29)30)10-9-18(23)14-19-11-12-27(24(19)28)21-7-2-1-3-8-21/h4-6,9-10,13,15,19,21H,1-3,7-8,11-12,14,16H2,(H,29,30).
What are the key properties of 3-[[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenoxy]methyl]benzoic acid?
3-[[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 441.96 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 11955702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).