4-[3-[(4-carboxyphenyl)methyl]-5-[2-(6-phenylhexoxy)phenyl]pent-4-enyl]benzoic acid

C38H40O5 — CID 68660886

About 4-[3-[(4-carboxyphenyl)methyl]-5-[2-(6-phenylhexoxy)phenyl]pent-4-enyl]benzoic acid

4-[3-[(4-carboxyphenyl)methyl]-5-[2-(6-phenylhexoxy)phenyl]pent-4-enyl]benzoic acid (PubChem CID 68660886) has the molecular formula C38H40O5 and a molecular weight of 576.73 g/mol. Its IUPAC name is 4-[3-[(4-carboxyphenyl)methyl]-5-[2-(6-phenylhexoxy)phenyl]pent-4-enyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(4-carboxyphenyl)methyl]-5-[2-(6-phenylhexoxy)phenyl]pent-4-enyl]benzoic acid
• PubChem CID: 68660886
• Molecular Formula: C38H40O5
• Molecular Weight: 576.73 g/mol
• Exact Mass: 576.29
• IUPAC Name: 4-[3-[(4-carboxyphenyl)methyl]-5-[2-(6-phenylhexoxy)phenyl]pent-4-enyl]benzoic acid
• SMILES: O=C(O)c1ccc(CCC(C=Cc2ccccc2OCCCCCCc2ccccc2)Cc2ccc(C(=O)O)cc2)cc1
• InChI: InChI=1S/C38H40O5/c39-37(40)34-23-17-30(18-24-34)15-16-31(28-32-20-25-35(26-21-32)38(41)42)19-22-33-13-7-8-14-36(33)43-27-9-2-1-4-10-29-11-5-3-6-12-29/h3,5-8,11-14,17-26,31H,1-2,4,9-10,15-16,27-28H2,(H,39,40)(H,41,42)
• InChIKey: PESNGHGJNBFXIO-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.73
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-carboxyphenyl)methyl]-5-[2-(6-phenylhexoxy)phenyl]pent-4-enyl]benzoic acid?

The IUPAC name of 4-[3-[(4-carboxyphenyl)methyl]-5-[2-(6-phenylhexoxy)phenyl]pent-4-enyl]benzoic acid (CID 68660886) is 4-[3-[(4-carboxyphenyl)methyl]-5-[2-(6-phenylhexoxy)phenyl]pent-4-enyl]benzoic acid.

What is the SMILES notation for 4-[3-[(4-carboxyphenyl)methyl]-5-[2-(6-phenylhexoxy)phenyl]pent-4-enyl]benzoic acid?

The canonical SMILES for 4-[3-[(4-carboxyphenyl)methyl]-5-[2-(6-phenylhexoxy)phenyl]pent-4-enyl]benzoic acid is O=C(O)c1ccc(CCC(C=Cc2ccccc2OCCCCCCc2ccccc2)Cc2ccc(C(=O)O)cc2)cc1.

What is the InChIKey of 4-[3-[(4-carboxyphenyl)methyl]-5-[2-(6-phenylhexoxy)phenyl]pent-4-enyl]benzoic acid?

The InChIKey is PESNGHGJNBFXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40O5/c39-37(40)34-23-17-30(18-24-34)15-16-31(28-32-20-25-35(26-21-32)38(41)42)19-22-33-13-7-8-14-36(33)43-27-9-2-1-4-10-29-11-5-3-6-12-29/h3,5-8,11-14,17-26,31H,1-2,4,9-10,15-16,27-28H2,(H,39,40)(H,41,42).

What are the key properties of 4-[3-[(4-carboxyphenyl)methyl]-5-[2-(6-phenylhexoxy)phenyl]pent-4-enyl]benzoic acid?

4-[3-[(4-carboxyphenyl)methyl]-5-[2-(6-phenylhexoxy)phenyl]pent-4-enyl]benzoic acid has a molecular weight of 576.73 g/mol, XLogP of 8.77, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(4-carboxyphenyl)methyl]-5-[2-(6-phenylhexoxy)phenyl]pent-4-enyl]benzoic acid is sourced from PubChem (CID 68660886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).