4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid

C28H28ClN3O6 — CID 23512003

IUPAC4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
SMILESCOc1cc(CC(=O)N2CCCC2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1Cl
InChIInChI=1S/C28H28ClN3O6/c1-37-25-15-18(8-13-24(25)31-28(36)30-23-7-3-2-6-22(23)29)16-26(33)32-14-4-5-20(32)17-38-21-11-9-19(10-12-21)27(34)35/h2-3,6-13,15,20H,4-5,14,16-17H2,1H3,(H,34,35)(H2,30,31,36)
InChIKeyOOANVLXLXPLBJU-UHFFFAOYSA-N
MW538.00 g/mol
LogP5.30
Rot. Bonds9

About 4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid

4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid (PubChem CID 23512003) has the molecular formula C28H28ClN3O6 and a molecular weight of 538.00 g/mol. Its IUPAC name is 4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
PubChem CID23512003
Molecular FormulaC28H28ClN3O6
Molecular Weight538.00 g/mol
Exact Mass537.17
IUPAC Name4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
SMILESCOc1cc(CC(=O)N2CCCC2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1Cl
InChIInChI=1S/C28H28ClN3O6/c1-37-25-15-18(8-13-24(25)31-28(36)30-23-7-3-2-6-22(23)29)16-26(33)32-14-4-5-20(32)17-38-21-11-9-19(10-12-21)27(34)35/h2-3,6-13,15,20H,4-5,14,16-17H2,1H3,(H,34,35)(H2,30,31,36)
InChIKeyOOANVLXLXPLBJU-UHFFFAOYSA-N
XLogP5.30
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.00
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid with MolForge

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Related Compounds

methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate
CID 20737837
3-chloro-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 20738095
methyl 4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-phenylpyrrolidin-2-yl]methoxy]benzoate
CID 23511850
4-[[3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidin-4-yl]methoxy]benzoic acid
CID 23512093
dimethyl 4-[[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzene-1,3-dicarboxylate
CID 86595077
ethyl 3-methoxy-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate
CID 91051404
methyl 4-[[(3aR,4R,6aS)-5-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoate
CID 20737844
4-[[1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methoxy]benzoic acid
CID 23512165
4-[[(2S,5S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,5S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid
CID 159277020
4-[[(3aR,4R,6aR)-5-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoic acid;4-[[(2R,3R,4R)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-3,4-dihydroxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2R,3R,4R)-3,4-dihydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2R,3R)-3-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 158196836
4-[[1-[2-[4-[[[[(1Z,3Z,5Z)-1-bromohepta-1,3,5-trien-2-yl]amino]-cyclobutylidenemethyl]amino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 142036481
methyl 4-[3-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]-1-(4-methoxycarbonylphenoxy)-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate
CID 69332859

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid (CID 23512003) is 4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid is COc1cc(CC(=O)N2CCCC2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1Cl.
What is the InChIKey of 4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?
The InChIKey is OOANVLXLXPLBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O6/c1-37-25-15-18(8-13-24(25)31-28(36)30-23-7-3-2-6-22(23)29)16-26(33)32-14-4-5-20(32)17-38-21-11-9-19(10-12-21)27(34)35/h2-3,6-13,15,20H,4-5,14,16-17H2,1H3,(H,34,35)(H2,30,31,36).
What are the key properties of 4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?
4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid has a molecular weight of 538.00 g/mol, XLogP of 5.30, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 23512003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).