methyl 4-[(E)-5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate

C31H33BrO5 — CID 59437413

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

methyl 4-[(E)-5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate (PubChem CID 59437413) has the molecular formula C31H33BrO5 and a molecular weight of 565.50 g/mol. Its IUPAC name is methyl 4-[(E)-5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(E)-5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate
• PubChem CID: 59437413
• Molecular Formula: C31H33BrO5
• Molecular Weight: 565.50 g/mol
• Exact Mass: 564.15
• IUPAC Name: methyl 4-[(E)-5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate
• SMILES: COC(=O)c1ccc(CCC(/C=C/c2ccccc2OCCCBr)Cc2ccc(C(=O)OC)cc2)cc1
• InChI: InChI=1S/C31H33BrO5/c1-35-30(33)27-16-10-23(11-17-27)8-9-24(22-25-13-18-28(19-14-25)31(34)36-2)12-15-26-6-3-4-7-29(26)37-21-5-20-32/h3-4,6-7,10-19,24H,5,8-9,20-22H2,1-2H3/b15-12+
• InChIKey: DEPNVQONPHUJNT-NTCAYCPXSA-N
• XLogP: 6.93
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.50
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 methyl 4-[(E)-5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate?

The IUPAC name of methyl 4-[(E)-5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate (CID 59437413) is methyl 4-[(E)-5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate.

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

The canonical SMILES for methyl 4-[(E)-5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate is COC(=O)c1ccc(CCC(/C=C/c2ccccc2OCCCBr)Cc2ccc(C(=O)OC)cc2)cc1.

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

The InChIKey is DEPNVQONPHUJNT-NTCAYCPXSA-N. The full InChI is InChI=1S/C31H33BrO5/c1-35-30(33)27-16-10-23(11-17-27)8-9-24(22-25-13-18-28(19-14-25)31(34)36-2)12-15-26-6-3-4-7-29(26)37-21-5-20-32/h3-4,6-7,10-19,24H,5,8-9,20-22H2,1-2H3/b15-12+.

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

methyl 4-[(E)-5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate has a molecular weight of 565.50 g/mol, XLogP of 6.93, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(E)-5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate is sourced from PubChem (CID 59437413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).