1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-naphthalen-1-ylsulfanylpyrrole-2-carboxylic acid

C28H28ClNO3S — CID 167092572

About 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-naphthalen-1-ylsulfanylpyrrole-2-carboxylic acid

1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-naphthalen-1-ylsulfanylpyrrole-2-carboxylic acid (PubChem CID 167092572) has the molecular formula C28H28ClNO3S and a molecular weight of 494.06 g/mol. Its IUPAC name is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-naphthalen-1-ylsulfanylpyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-naphthalen-1-ylsulfanylpyrrole-2-carboxylic acid
• PubChem CID: 167092572
• Molecular Formula: C28H28ClNO3S
• Molecular Weight: 494.06 g/mol
• Exact Mass: 493.15
• IUPAC Name: 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-naphthalen-1-ylsulfanylpyrrole-2-carboxylic acid
• SMILES: Cc1cc(OCCCn2c(C)c(Sc3cccc4ccccc34)c(C)c2C(=O)O)cc(C)c1Cl
• InChI: InChI=1S/C28H28ClNO3S/c1-17-15-22(16-18(2)25(17)29)33-14-8-13-30-20(4)27(19(3)26(30)28(31)32)34-24-12-7-10-21-9-5-6-11-23(21)24/h5-7,9-12,15-16H,8,13-14H2,1-4H3,(H,31,32)
• InChIKey: ABVCBAOJGWUOBN-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 51.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.06
LogP ≤ 5	7.85
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]-3,5-dimethyl-4-naphthalen-1-ylsulfanylpyrrole-2-carboxylic acid?

The IUPAC name of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-naphthalen-1-ylsulfanylpyrrole-2-carboxylic acid (CID 167092572) is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-naphthalen-1-ylsulfanylpyrrole-2-carboxylic acid.

What is the SMILES notation for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-naphthalen-1-ylsulfanylpyrrole-2-carboxylic acid?

The canonical SMILES for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-naphthalen-1-ylsulfanylpyrrole-2-carboxylic acid is Cc1cc(OCCCn2c(C)c(Sc3cccc4ccccc34)c(C)c2C(=O)O)cc(C)c1Cl.

What is the InChIKey of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-naphthalen-1-ylsulfanylpyrrole-2-carboxylic acid?

The InChIKey is ABVCBAOJGWUOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClNO3S/c1-17-15-22(16-18(2)25(17)29)33-14-8-13-30-20(4)27(19(3)26(30)28(31)32)34-24-12-7-10-21-9-5-6-11-23(21)24/h5-7,9-12,15-16H,8,13-14H2,1-4H3,(H,31,32).

What are the key properties of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-naphthalen-1-ylsulfanylpyrrole-2-carboxylic acid?

1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-naphthalen-1-ylsulfanylpyrrole-2-carboxylic acid has a molecular weight of 494.06 g/mol, XLogP of 7.85, 8 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]-3,5-dimethyl-4-naphthalen-1-ylsulfanylpyrrole-2-carboxylic acid is sourced from PubChem (CID 167092572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).