4-[5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoic acid

C30H31BrO5 — CID 123773320

About 4-[5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoic acid

4-[5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoic acid (PubChem CID 123773320) has the molecular formula C30H31BrO5 and a molecular weight of 551.48 g/mol. Its IUPAC name is 4-[5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoic acid
• PubChem CID: 123773320
• Molecular Formula: C30H31BrO5
• Molecular Weight: 551.48 g/mol
• Exact Mass: 550.14
• IUPAC Name: 4-[5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoic acid
• SMILES: COC(=O)c1ccc(CC(C=Cc2ccccc2OCCCBr)CCc2ccc(C(=O)O)cc2)cc1
• InChI: InChI=1S/C30H31BrO5/c1-35-30(34)27-17-12-24(13-18-27)21-23(8-7-22-9-15-26(16-10-22)29(32)33)11-14-25-5-2-3-6-28(25)36-20-4-19-31/h2-3,5-6,9-18,23H,4,7-8,19-21H2,1H3,(H,32,33)
• InChIKey: GKEIVFFLIIYGGB-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.48
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoic acid (CID 123773320) is 4-[5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoic acid.

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

The canonical SMILES for 4-[5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoic acid is COC(=O)c1ccc(CC(C=Cc2ccccc2OCCCBr)CCc2ccc(C(=O)O)cc2)cc1.

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

The InChIKey is GKEIVFFLIIYGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrO5/c1-35-30(34)27-17-12-24(13-18-27)21-23(8-7-22-9-15-26(16-10-22)29(32)33)11-14-25-5-2-3-6-28(25)36-20-4-19-31/h2-3,5-6,9-18,23H,4,7-8,19-21H2,1H3,(H,32,33).

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

4-[5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoic acid has a molecular weight of 551.48 g/mol, XLogP of 6.84, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoic acid is sourced from PubChem (CID 123773320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).