4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoic acid

C30H33ClN2O7 — CID 134323512

About 4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoic acid

4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoic acid (PubChem CID 134323512) has the molecular formula C30H33ClN2O7 and a molecular weight of 569.05 g/mol. Its IUPAC name is 4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoic acid
• PubChem CID: 134323512
• Molecular Formula: C30H33ClN2O7
• Molecular Weight: 569.05 g/mol
• Exact Mass: 568.20
• IUPAC Name: 4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoic acid
• SMILES: CCC(=O)c1ccc(Cl)cc1-c1cc(=O)n(C(CCOC(C)(C)C)C(=O)Nc2ccc(C(=O)O)cc2)cc1OC
• InChI: InChI=1S/C30H33ClN2O7/c1-6-25(34)21-12-9-19(31)15-22(21)23-16-27(35)33(17-26(23)39-5)24(13-14-40-30(2,3)4)28(36)32-20-10-7-18(8-11-20)29(37)38/h7-12,15-17,24H,6,13-14H2,1-5H3,(H,32,36)(H,37,38)
• InChIKey: URWDPFQYGVUECB-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 123.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.05
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoic acid (CID 134323512) is 4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoic acid is CCC(=O)c1ccc(Cl)cc1-c1cc(=O)n(C(CCOC(C)(C)C)C(=O)Nc2ccc(C(=O)O)cc2)cc1OC.

What is the InChIKey of 4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoic acid?

The InChIKey is URWDPFQYGVUECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN2O7/c1-6-25(34)21-12-9-19(31)15-22(21)23-16-27(35)33(17-26(23)39-5)24(13-14-40-30(2,3)4)28(36)32-20-10-7-18(8-11-20)29(37)38/h7-12,15-17,24H,6,13-14H2,1-5H3,(H,32,36)(H,37,38).

What are the key properties of 4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoic acid?

4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoic acid has a molecular weight of 569.05 g/mol, XLogP of 5.85, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoic acid is sourced from PubChem (CID 134323512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).