4-(3-carboxypropyl)-8-[2-[4-[4-(2-chloro-6-methylphenoxy)butoxy]phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

C32H34ClNO7 — CID 68509305

About 4-(3-carboxypropyl)-8-[2-[4-[4-(2-chloro-6-methylphenoxy)butoxy]phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

4-(3-carboxypropyl)-8-[2-[4-[4-(2-chloro-6-methylphenoxy)butoxy]phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 68509305) has the molecular formula C32H34ClNO7 and a molecular weight of 580.08 g/mol. Its IUPAC name is 4-(3-carboxypropyl)-8-[2-[4-[4-(2-chloro-6-methylphenoxy)butoxy]phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-(3-carboxypropyl)-8-[2-[4-[4-(2-chloro-6-methylphenoxy)butoxy]phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
• PubChem CID: 68509305
• Molecular Formula: C32H34ClNO7
• Molecular Weight: 580.08 g/mol
• Exact Mass: 579.20
• IUPAC Name: 4-(3-carboxypropyl)-8-[2-[4-[4-(2-chloro-6-methylphenoxy)butoxy]phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
• SMILES: Cc1cccc(Cl)c1OCCCCOc1ccc(C=Cc2cccc3c2OC(C(=O)O)CN3CCCC(=O)O)cc1
• InChI: InChI=1S/C32H34ClNO7/c1-22-7-4-9-26(33)30(22)40-20-3-2-19-39-25-16-13-23(14-17-25)12-15-24-8-5-10-27-31(24)41-28(32(37)38)21-34(27)18-6-11-29(35)36/h4-5,7-10,12-17,28H,2-3,6,11,18-21H2,1H3,(H,35,36)(H,37,38)
• InChIKey: KSFVCLDODBCJGN-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 105.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.08
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-carboxypropyl)-8-[2-[4-[4-(2-chloro-6-methylphenoxy)butoxy]phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?

The IUPAC name of 4-(3-carboxypropyl)-8-[2-[4-[4-(2-chloro-6-methylphenoxy)butoxy]phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 68509305) is 4-(3-carboxypropyl)-8-[2-[4-[4-(2-chloro-6-methylphenoxy)butoxy]phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

What is the SMILES notation for 4-(3-carboxypropyl)-8-[2-[4-[4-(2-chloro-6-methylphenoxy)butoxy]phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?

The canonical SMILES for 4-(3-carboxypropyl)-8-[2-[4-[4-(2-chloro-6-methylphenoxy)butoxy]phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is Cc1cccc(Cl)c1OCCCCOc1ccc(C=Cc2cccc3c2OC(C(=O)O)CN3CCCC(=O)O)cc1.

What is the InChIKey of 4-(3-carboxypropyl)-8-[2-[4-[4-(2-chloro-6-methylphenoxy)butoxy]phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?

The InChIKey is KSFVCLDODBCJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClNO7/c1-22-7-4-9-26(33)30(22)40-20-3-2-19-39-25-16-13-23(14-17-25)12-15-24-8-5-10-27-31(24)41-28(32(37)38)21-34(27)18-6-11-29(35)36/h4-5,7-10,12-17,28H,2-3,6,11,18-21H2,1H3,(H,35,36)(H,37,38).

What are the key properties of 4-(3-carboxypropyl)-8-[2-[4-[4-(2-chloro-6-methylphenoxy)butoxy]phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?

4-(3-carboxypropyl)-8-[2-[4-[4-(2-chloro-6-methylphenoxy)butoxy]phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 580.08 g/mol, XLogP of 6.57, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-carboxypropyl)-8-[2-[4-[4-(2-chloro-6-methylphenoxy)butoxy]phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 68509305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).