3-chloro-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid

C29H30ClN3O6 — CID 20738095

About 3-chloro-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid

3-chloro-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid (PubChem CID 20738095) has the molecular formula C29H30ClN3O6 and a molecular weight of 552.03 g/mol. Its IUPAC name is 3-chloro-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid.

Molecular Properties

• Compound Name: 3-chloro-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
• PubChem CID: 20738095
• Molecular Formula: C29H30ClN3O6
• Molecular Weight: 552.03 g/mol
• Exact Mass: 551.18
• IUPAC Name: 3-chloro-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
• SMILES: COc1cc(CC(=O)N2CCCC2COc2ccc(C(=O)O)cc2Cl)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C29H30ClN3O6/c1-18-6-3-4-8-23(18)31-29(37)32-24-11-9-19(14-26(24)38-2)15-27(34)33-13-5-7-21(33)17-39-25-12-10-20(28(35)36)16-22(25)30/h3-4,6,8-12,14,16,21H,5,7,13,15,17H2,1-2H3,(H,35,36)(H2,31,32,37)
• InChIKey: QXMJEIBMAWYRMP-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.03
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?

The IUPAC name of 3-chloro-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid (CID 20738095) is 3-chloro-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid.

What is the SMILES notation for 3-chloro-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?

The canonical SMILES for 3-chloro-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid is COc1cc(CC(=O)N2CCCC2COc2ccc(C(=O)O)cc2Cl)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 3-chloro-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?

The InChIKey is QXMJEIBMAWYRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O6/c1-18-6-3-4-8-23(18)31-29(37)32-24-11-9-19(14-26(24)38-2)15-27(34)33-13-5-7-21(33)17-39-25-12-10-20(28(35)36)16-22(25)30/h3-4,6,8-12,14,16,21H,5,7,13,15,17H2,1-2H3,(H,35,36)(H2,31,32,37).

What are the key properties of 3-chloro-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?

3-chloro-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid has a molecular weight of 552.03 g/mol, XLogP of 5.61, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 20738095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).