4-(3-carboxypropyl)-8-[[4-[4-(4-methylphenyl)butoxy]benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

C31H34N2O7 — CID 23124693

About 4-(3-carboxypropyl)-8-[[4-[4-(4-methylphenyl)butoxy]benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

4-(3-carboxypropyl)-8-[[4-[4-(4-methylphenyl)butoxy]benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 23124693) has the molecular formula C31H34N2O7 and a molecular weight of 546.62 g/mol. Its IUPAC name is 4-(3-carboxypropyl)-8-[[4-[4-(4-methylphenyl)butoxy]benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-(3-carboxypropyl)-8-[[4-[4-(4-methylphenyl)butoxy]benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
• PubChem CID: 23124693
• Molecular Formula: C31H34N2O7
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.24
• IUPAC Name: 4-(3-carboxypropyl)-8-[[4-[4-(4-methylphenyl)butoxy]benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
• SMILES: Cc1ccc(CCCCOc2ccc(C(=O)Nc3cccc4c3OC(C(=O)O)CN4CCCC(=O)O)cc2)cc1
• InChI: InChI=1S/C31H34N2O7/c1-21-10-12-22(13-11-21)6-2-3-19-39-24-16-14-23(15-17-24)30(36)32-25-7-4-8-26-29(25)40-27(31(37)38)20-33(26)18-5-9-28(34)35/h4,7-8,10-17,27H,2-3,5-6,9,18-20H2,1H3,(H,32,36)(H,34,35)(H,37,38)
• InChIKey: WXHLJNJNGUXWCU-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-carboxypropyl)-8-[[4-[4-(4-methylphenyl)butoxy]benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?

The IUPAC name of 4-(3-carboxypropyl)-8-[[4-[4-(4-methylphenyl)butoxy]benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 23124693) is 4-(3-carboxypropyl)-8-[[4-[4-(4-methylphenyl)butoxy]benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

What is the SMILES notation for 4-(3-carboxypropyl)-8-[[4-[4-(4-methylphenyl)butoxy]benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?

The canonical SMILES for 4-(3-carboxypropyl)-8-[[4-[4-(4-methylphenyl)butoxy]benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is Cc1ccc(CCCCOc2ccc(C(=O)Nc3cccc4c3OC(C(=O)O)CN4CCCC(=O)O)cc2)cc1.

What is the InChIKey of 4-(3-carboxypropyl)-8-[[4-[4-(4-methylphenyl)butoxy]benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?

The InChIKey is WXHLJNJNGUXWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O7/c1-21-10-12-22(13-11-21)6-2-3-19-39-24-16-14-23(15-17-24)30(36)32-25-7-4-8-26-29(25)40-27(31(37)38)20-33(26)18-5-9-28(34)35/h4,7-8,10-17,27H,2-3,5-6,9,18-20H2,1H3,(H,32,36)(H,34,35)(H,37,38).

What are the key properties of 4-(3-carboxypropyl)-8-[[4-[4-(4-methylphenyl)butoxy]benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?

4-(3-carboxypropyl)-8-[[4-[4-(4-methylphenyl)butoxy]benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 546.62 g/mol, XLogP of 5.17, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-carboxypropyl)-8-[[4-[4-(4-methylphenyl)butoxy]benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 23124693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).