4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[3-(3-oxomorpholin-4-yl)propoxy]phenyl]pent-4-enyl]benzoic acid

C33H35NO7 — CID 59437432

About 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[3-(3-oxomorpholin-4-yl)propoxy]phenyl]pent-4-enyl]benzoic acid

4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[3-(3-oxomorpholin-4-yl)propoxy]phenyl]pent-4-enyl]benzoic acid (PubChem CID 59437432) has the molecular formula C33H35NO7 and a molecular weight of 557.64 g/mol. Its IUPAC name is 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[3-(3-oxomorpholin-4-yl)propoxy]phenyl]pent-4-enyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[3-(3-oxomorpholin-4-yl)propoxy]phenyl]pent-4-enyl]benzoic acid
• PubChem CID: 59437432
• Molecular Formula: C33H35NO7
• Molecular Weight: 557.64 g/mol
• Exact Mass: 557.24
• IUPAC Name: 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[3-(3-oxomorpholin-4-yl)propoxy]phenyl]pent-4-enyl]benzoic acid
• SMILES: O=C(O)c1ccc(CCC(/C=C/c2ccccc2OCCCN2CCOCC2=O)Cc2ccc(C(=O)O)cc2)cc1
• InChI: InChI=1S/C33H35NO7/c35-31-23-40-21-19-34(31)18-3-20-41-30-5-2-1-4-27(30)13-10-25(22-26-11-16-29(17-12-26)33(38)39)7-6-24-8-14-28(15-9-24)32(36)37/h1-2,4-5,8-17,25H,3,6-7,18-23H2,(H,36,37)(H,38,39)/b13-10+
• InChIKey: OFVTWKCPSBFSBR-JLHYYAGUSA-N
• XLogP: 5.22
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.64
LogP ≤ 5	5.22
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-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[3-(3-oxomorpholin-4-yl)propoxy]phenyl]pent-4-enyl]benzoic acid?

The IUPAC name of 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[3-(3-oxomorpholin-4-yl)propoxy]phenyl]pent-4-enyl]benzoic acid (CID 59437432) is 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[3-(3-oxomorpholin-4-yl)propoxy]phenyl]pent-4-enyl]benzoic acid.

What is the SMILES notation for 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[3-(3-oxomorpholin-4-yl)propoxy]phenyl]pent-4-enyl]benzoic acid?

The canonical SMILES for 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[3-(3-oxomorpholin-4-yl)propoxy]phenyl]pent-4-enyl]benzoic acid is O=C(O)c1ccc(CCC(/C=C/c2ccccc2OCCCN2CCOCC2=O)Cc2ccc(C(=O)O)cc2)cc1.

What is the InChIKey of 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[3-(3-oxomorpholin-4-yl)propoxy]phenyl]pent-4-enyl]benzoic acid?

The InChIKey is OFVTWKCPSBFSBR-JLHYYAGUSA-N. The full InChI is InChI=1S/C33H35NO7/c35-31-23-40-21-19-34(31)18-3-20-41-30-5-2-1-4-27(30)13-10-25(22-26-11-16-29(17-12-26)33(38)39)7-6-24-8-14-28(15-9-24)32(36)37/h1-2,4-5,8-17,25H,3,6-7,18-23H2,(H,36,37)(H,38,39)/b13-10+.

What are the key properties of 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[3-(3-oxomorpholin-4-yl)propoxy]phenyl]pent-4-enyl]benzoic acid?

4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[3-(3-oxomorpholin-4-yl)propoxy]phenyl]pent-4-enyl]benzoic acid has a molecular weight of 557.64 g/mol, XLogP of 5.22, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[3-(3-oxomorpholin-4-yl)propoxy]phenyl]pent-4-enyl]benzoic acid is sourced from PubChem (CID 59437432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).