4-(3-carboxypropyl)-8-[2-[4-(4-phenylbutoxy)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

C31H35NO6 — CID 23124707

About 4-(3-carboxypropyl)-8-[2-[4-(4-phenylbutoxy)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

4-(3-carboxypropyl)-8-[2-[4-(4-phenylbutoxy)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 23124707) has the molecular formula C31H35NO6 and a molecular weight of 517.62 g/mol. Its IUPAC name is 4-(3-carboxypropyl)-8-[2-[4-(4-phenylbutoxy)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-(3-carboxypropyl)-8-[2-[4-(4-phenylbutoxy)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
• PubChem CID: 23124707
• Molecular Formula: C31H35NO6
• Molecular Weight: 517.62 g/mol
• Exact Mass: 517.25
• IUPAC Name: 4-(3-carboxypropyl)-8-[2-[4-(4-phenylbutoxy)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
• SMILES: O=C(O)CCCN1CC(C(=O)O)Oc2c(CCc3ccc(OCCCCc4ccccc4)cc3)cccc21
• InChI: InChI=1S/C31H35NO6/c33-29(34)13-7-20-32-22-28(31(35)36)38-30-25(11-6-12-27(30)32)17-14-24-15-18-26(19-16-24)37-21-5-4-10-23-8-2-1-3-9-23/h1-3,6,8-9,11-12,15-16,18-19,28H,4-5,7,10,13-14,17,20-22H2,(H,33,34)(H,35,36)
• InChIKey: VPFOHIYIIWYFQD-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.62
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[2-[4-(4-phenylbutoxy)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?

The IUPAC name of 4-(3-carboxypropyl)-8-[2-[4-(4-phenylbutoxy)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 23124707) is 4-(3-carboxypropyl)-8-[2-[4-(4-phenylbutoxy)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

What is the SMILES notation for 4-(3-carboxypropyl)-8-[2-[4-(4-phenylbutoxy)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?

The canonical SMILES for 4-(3-carboxypropyl)-8-[2-[4-(4-phenylbutoxy)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is O=C(O)CCCN1CC(C(=O)O)Oc2c(CCc3ccc(OCCCCc4ccccc4)cc3)cccc21.

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

The InChIKey is VPFOHIYIIWYFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO6/c33-29(34)13-7-20-32-22-28(31(35)36)38-30-25(11-6-12-27(30)32)17-14-24-15-18-26(19-16-24)37-21-5-4-10-23-8-2-1-3-9-23/h1-3,6,8-9,11-12,15-16,18-19,28H,4-5,7,10,13-14,17,20-22H2,(H,33,34)(H,35,36).

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

4-(3-carboxypropyl)-8-[2-[4-(4-phenylbutoxy)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 517.62 g/mol, XLogP of 5.39, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-carboxypropyl)-8-[2-[4-(4-phenylbutoxy)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 23124707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).