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

C29H27Cl2FN2O3 — CID 175421317

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

1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(3-chlorophenyl)methyl]-3-fluoroanilino]pyrrole-2-carboxylic acid (PubChem CID 175421317) has the molecular formula C29H27Cl2FN2O3 and a molecular weight of 541.45 g/mol. Its IUPAC name is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(3-chlorophenyl)methyl]-3-fluoroanilino]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(3-chlorophenyl)methyl]-3-fluoroanilino]pyrrole-2-carboxylic acid
• PubChem CID: 175421317
• Molecular Formula: C29H27Cl2FN2O3
• Molecular Weight: 541.45 g/mol
• Exact Mass: 540.14
• IUPAC Name: 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(3-chlorophenyl)methyl]-3-fluoroanilino]pyrrole-2-carboxylic acid
• SMILES: Cc1cc(OCCCn2cc(N(Cc3cccc(Cl)c3)c3cccc(F)c3)cc2C(=O)O)cc(C)c1Cl
• InChI: InChI=1S/C29H27Cl2FN2O3/c1-19-12-26(13-20(2)28(19)31)37-11-5-10-33-18-25(16-27(33)29(35)36)34(24-9-4-8-23(32)15-24)17-21-6-3-7-22(30)14-21/h3-4,6-9,12-16,18H,5,10-11,17H2,1-2H3,(H,35,36)
• InChIKey: YLZSGUAEQJCNAA-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 54.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.45
LogP ≤ 5	8.06
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-chlorophenyl)methyl]-3-fluoroanilino]pyrrole-2-carboxylic acid?

The IUPAC name of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(3-chlorophenyl)methyl]-3-fluoroanilino]pyrrole-2-carboxylic acid (CID 175421317) is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(3-chlorophenyl)methyl]-3-fluoroanilino]pyrrole-2-carboxylic acid.

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

The canonical SMILES for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(3-chlorophenyl)methyl]-3-fluoroanilino]pyrrole-2-carboxylic acid is Cc1cc(OCCCn2cc(N(Cc3cccc(Cl)c3)c3cccc(F)c3)cc2C(=O)O)cc(C)c1Cl.

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

The InChIKey is YLZSGUAEQJCNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2FN2O3/c1-19-12-26(13-20(2)28(19)31)37-11-5-10-33-18-25(16-27(33)29(35)36)34(24-9-4-8-23(32)15-24)17-21-6-3-7-22(30)14-21/h3-4,6-9,12-16,18H,5,10-11,17H2,1-2H3,(H,35,36).

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

1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(3-chlorophenyl)methyl]-3-fluoroanilino]pyrrole-2-carboxylic acid has a molecular weight of 541.45 g/mol, XLogP of 8.06, 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-chlorophenyl)methyl]-3-fluoroanilino]pyrrole-2-carboxylic acid is sourced from PubChem (CID 175421317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).