1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(3,5-dimethylphenyl)methyl]-3-methylanilino]pyrrole-2-carboxylic acid

C32H35ClN2O3 — CID 175421268

About 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(3,5-dimethylphenyl)methyl]-3-methylanilino]pyrrole-2-carboxylic acid

1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(3,5-dimethylphenyl)methyl]-3-methylanilino]pyrrole-2-carboxylic acid (PubChem CID 175421268) has the molecular formula C32H35ClN2O3 and a molecular weight of 531.10 g/mol. Its IUPAC name is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(3,5-dimethylphenyl)methyl]-3-methylanilino]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(3,5-dimethylphenyl)methyl]-3-methylanilino]pyrrole-2-carboxylic acid
• PubChem CID: 175421268
• Molecular Formula: C32H35ClN2O3
• Molecular Weight: 531.10 g/mol
• Exact Mass: 530.23
• IUPAC Name: 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(3,5-dimethylphenyl)methyl]-3-methylanilino]pyrrole-2-carboxylic acid
• SMILES: Cc1cc(C)cc(CN(c2cccc(C)c2)c2cc(C(=O)O)n(CCCOc3cc(C)c(Cl)c(C)c3)c2)c1
• InChI: InChI=1S/C32H35ClN2O3/c1-21-8-6-9-27(15-21)35(19-26-13-22(2)12-23(3)14-26)28-18-30(32(36)37)34(20-28)10-7-11-38-29-16-24(4)31(33)25(5)17-29/h6,8-9,12-18,20H,7,10-11,19H2,1-5H3,(H,36,37)
• InChIKey: CZWCDDAJOKNEKL-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 54.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.10
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(3,5-dimethylphenyl)methyl]-3-methylanilino]pyrrole-2-carboxylic acid?

The IUPAC name of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(3,5-dimethylphenyl)methyl]-3-methylanilino]pyrrole-2-carboxylic acid (CID 175421268) is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(3,5-dimethylphenyl)methyl]-3-methylanilino]pyrrole-2-carboxylic acid.

What is the SMILES notation for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(3,5-dimethylphenyl)methyl]-3-methylanilino]pyrrole-2-carboxylic acid?

The canonical SMILES for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(3,5-dimethylphenyl)methyl]-3-methylanilino]pyrrole-2-carboxylic acid is Cc1cc(C)cc(CN(c2cccc(C)c2)c2cc(C(=O)O)n(CCCOc3cc(C)c(Cl)c(C)c3)c2)c1.

What is the InChIKey of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(3,5-dimethylphenyl)methyl]-3-methylanilino]pyrrole-2-carboxylic acid?

The InChIKey is CZWCDDAJOKNEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN2O3/c1-21-8-6-9-27(15-21)35(19-26-13-22(2)12-23(3)14-26)28-18-30(32(36)37)34(20-28)10-7-11-38-29-16-24(4)31(33)25(5)17-29/h6,8-9,12-18,20H,7,10-11,19H2,1-5H3,(H,36,37).

What are the key properties of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(3,5-dimethylphenyl)methyl]-3-methylanilino]pyrrole-2-carboxylic acid?

1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(3,5-dimethylphenyl)methyl]-3-methylanilino]pyrrole-2-carboxylic acid has a molecular weight of 531.10 g/mol, XLogP of 8.19, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(3,5-dimethylphenyl)methyl]-3-methylanilino]pyrrole-2-carboxylic acid is sourced from PubChem (CID 175421268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).