3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[2-(4-methoxycarbonylphenyl)-6-methylpyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzoic acid

C36H34ClN3O8 — CID 69403207

About 3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[2-(4-methoxycarbonylphenyl)-6-methylpyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzoic acid

3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[2-(4-methoxycarbonylphenyl)-6-methylpyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzoic acid (PubChem CID 69403207) has the molecular formula C36H34ClN3O8 and a molecular weight of 672.13 g/mol. Its IUPAC name is 3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[2-(4-methoxycarbonylphenyl)-6-methylpyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[2-(4-methoxycarbonylphenyl)-6-methylpyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzoic acid
• PubChem CID: 69403207
• Molecular Formula: C36H34ClN3O8
• Molecular Weight: 672.13 g/mol
• Exact Mass: 671.20
• IUPAC Name: 3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[2-(4-methoxycarbonylphenyl)-6-methylpyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzoic acid
• SMILES: COC(=O)c1ccc(-c2nc(C)ccc2C(=O)Nc2ccc(CCCC(=O)Oc3c(C)cc(C(=O)O)cc3Cl)cc2C(=O)N(C)C)cc1
• InChI: InChI=1S/C36H34ClN3O8/c1-20-17-25(35(44)45)19-28(37)32(20)48-30(41)8-6-7-22-10-16-29(27(18-22)34(43)40(3)4)39-33(42)26-15-9-21(2)38-31(26)23-11-13-24(14-12-23)36(46)47-5/h9-19H,6-8H2,1-5H3,(H,39,42)(H,44,45)
• InChIKey: UZEUNIZMLVSIKI-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 152.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.13
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[2-(4-methoxycarbonylphenyl)-6-methylpyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzoic acid?

The IUPAC name of 3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[2-(4-methoxycarbonylphenyl)-6-methylpyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzoic acid (CID 69403207) is 3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[2-(4-methoxycarbonylphenyl)-6-methylpyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzoic acid.

What is the SMILES notation for 3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[2-(4-methoxycarbonylphenyl)-6-methylpyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzoic acid?

The canonical SMILES for 3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[2-(4-methoxycarbonylphenyl)-6-methylpyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzoic acid is COC(=O)c1ccc(-c2nc(C)ccc2C(=O)Nc2ccc(CCCC(=O)Oc3c(C)cc(C(=O)O)cc3Cl)cc2C(=O)N(C)C)cc1.

What is the InChIKey of 3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[2-(4-methoxycarbonylphenyl)-6-methylpyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzoic acid?

The InChIKey is UZEUNIZMLVSIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34ClN3O8/c1-20-17-25(35(44)45)19-28(37)32(20)48-30(41)8-6-7-22-10-16-29(27(18-22)34(43)40(3)4)39-33(42)26-15-9-21(2)38-31(26)23-11-13-24(14-12-23)36(46)47-5/h9-19H,6-8H2,1-5H3,(H,39,42)(H,44,45).

What are the key properties of 3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[2-(4-methoxycarbonylphenyl)-6-methylpyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzoic acid?

3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[2-(4-methoxycarbonylphenyl)-6-methylpyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzoic acid has a molecular weight of 672.13 g/mol, XLogP of 6.39, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[2-(4-methoxycarbonylphenyl)-6-methylpyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzoic acid is sourced from PubChem (CID 69403207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).