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

C31H32ClNO7 — CID 68509780

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

4-(3-carboxypropyl)-8-[2-[4-[4-(2-chlorophenoxy)butoxy]phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 68509780) has the molecular formula C31H32ClNO7 and a molecular weight of 566.05 g/mol. Its IUPAC name is 4-(3-carboxypropyl)-8-[2-[4-[4-(2-chlorophenoxy)butoxy]phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-(3-carboxypropyl)-8-[2-[4-[4-(2-chlorophenoxy)butoxy]phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
• PubChem CID: 68509780
• Molecular Formula: C31H32ClNO7
• Molecular Weight: 566.05 g/mol
• Exact Mass: 565.19
• IUPAC Name: 4-(3-carboxypropyl)-8-[2-[4-[4-(2-chlorophenoxy)butoxy]phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
• SMILES: O=C(O)CCCN1CC(C(=O)O)Oc2c(C=Cc3ccc(OCCCCOc4ccccc4Cl)cc3)cccc21
• InChI: InChI=1S/C31H32ClNO7/c32-25-8-1-2-10-27(25)39-20-4-3-19-38-24-16-13-22(14-17-24)12-15-23-7-5-9-26-30(23)40-28(31(36)37)21-33(26)18-6-11-29(34)35/h1-2,5,7-10,12-17,28H,3-4,6,11,18-21H2,(H,34,35)(H,36,37)
• InChIKey: GMGNELJZTDVKIH-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 105.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.05
LogP ≤ 5	6.27
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-chlorophenoxy)butoxy]phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?

The IUPAC name of 4-(3-carboxypropyl)-8-[2-[4-[4-(2-chlorophenoxy)butoxy]phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 68509780) is 4-(3-carboxypropyl)-8-[2-[4-[4-(2-chlorophenoxy)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-chlorophenoxy)butoxy]phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?

The canonical SMILES for 4-(3-carboxypropyl)-8-[2-[4-[4-(2-chlorophenoxy)butoxy]phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is O=C(O)CCCN1CC(C(=O)O)Oc2c(C=Cc3ccc(OCCCCOc4ccccc4Cl)cc3)cccc21.

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

The InChIKey is GMGNELJZTDVKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClNO7/c32-25-8-1-2-10-27(25)39-20-4-3-19-38-24-16-13-22(14-17-24)12-15-23-7-5-9-26-30(23)40-28(31(36)37)21-33(26)18-6-11-29(34)35/h1-2,5,7-10,12-17,28H,3-4,6,11,18-21H2,(H,34,35)(H,36,37).

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

4-(3-carboxypropyl)-8-[2-[4-[4-(2-chlorophenoxy)butoxy]phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 566.05 g/mol, XLogP of 6.27, 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-chlorophenoxy)butoxy]phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 68509780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).