methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-5-phenylpent-1-enyl]-2-methoxybenzoate

C29H28Br2O6 — CID 503118

IUPACmethyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-5-phenylpent-1-enyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(C(=CCCCc2ccccc2)c2cc(Br)c(OC)c(C(=O)OC)c2)cc(Br)c1OC
InChIInChI=1S/C29H28Br2O6/c1-34-26-22(28(32)36-3)14-19(16-24(26)30)21(13-9-8-12-18-10-6-5-7-11-18)20-15-23(29(33)37-4)27(35-2)25(31)17-20/h5-7,10-11,13-17H,8-9,12H2,1-4H3
InChIKeyFHJLGEUFCKSWOP-UHFFFAOYSA-N
MW632.35 g/mol
LogP7.26
Rot. Bonds10

About methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-5-phenylpent-1-enyl]-2-methoxybenzoate

methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-5-phenylpent-1-enyl]-2-methoxybenzoate (PubChem CID 503118) has the molecular formula C29H28Br2O6 and a molecular weight of 632.35 g/mol. Its IUPAC name is methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-5-phenylpent-1-enyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-5-phenylpent-1-enyl]-2-methoxybenzoate
PubChem CID503118
Molecular FormulaC29H28Br2O6
Molecular Weight632.35 g/mol
Exact Mass630.03
IUPAC Namemethyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-5-phenylpent-1-enyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(C(=CCCCc2ccccc2)c2cc(Br)c(OC)c(C(=O)OC)c2)cc(Br)c1OC
InChIInChI=1S/C29H28Br2O6/c1-34-26-22(28(32)36-3)14-19(16-24(26)30)21(13-9-8-12-18-10-6-5-7-11-18)20-15-23(29(33)37-4)27(35-2)25(31)17-20/h5-7,10-11,13-17H,8-9,12H2,1-4H3
InChIKeyFHJLGEUFCKSWOP-UHFFFAOYSA-N
XLogP7.26
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.35
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-5-phenylpent-1-enyl]-2-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 3-bromo-5-{1-[3-bromo-4-methoxy-5-(methoxycarbonyl)phenyl]-6-methoxy-6-oxohex-1-en-1-yl}-2-methoxybenzoate
CID 394178
Methyl 3-bromo-5-{1-[3-bromo-4-methoxy-5-(methoxycarbonyl)phenyl]hept-1-en-1-yl}-2-methoxybenzoate
CID 368798
Methyl 2-methoxy-5-{1-[4-methoxy-3-(methoxycarbonyl)-5-methylphenyl]hept-1-en-1-yl}-3-methylbenzoate
CID 396360
Methyl 6,6-bis[4-methoxy-3-(methoxycarbonyl)-5-methylphenyl]hex-5-enoate
CID 396512
3-(3-Bromo-4-methoxyphenyl)-6-methylchromen-2-one
CID 46847345
Methyl 3-bromo-5-{1-[3-bromo-4-methoxy-5-(methoxycarbonyl)phenyl]hept-1-en-6-yn-1-yl}-2-methoxybenzoate
CID 503114
Methyl 3-bromo-5-{1-[3-bromo-4-methoxy-5-(methoxycarbonyl)phenyl]-6-ethoxy-6-oxohex-1-en-1-yl}-2-methoxybenzoate
CID 503122
Methyl 3-bromo-5-{1-[3-bromo-4-methoxy-5-(methoxycarbonyl)phenyl]-4-[(methoxycarbonyl)amino]but-1-en-1-yl}-2-methoxybenzoate
CID 503143
Methyl 3-bromo-5-[2-(3-bromo-4-methoxy-5-methoxycarbonyl-phenyl)-3-pentyl-oxiran-2-yl]-2-methoxy-benzoate
CID 389774
Methyl 2-methoxy-5-{1-[4-methoxy-3-(methoxycarbonyl)phenyl]hept-1-en-1-yl}benzoate
CID 392892
3-(3-Bromophenyl)-6-methylchromen-2-one
CID 46895501
Methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonyl-phenyl)-4-hydroxy-but-1-enyl]-2-methoxy-benzoate
CID 392998

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-5-phenylpent-1-enyl]-2-methoxybenzoate?
The IUPAC name of methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-5-phenylpent-1-enyl]-2-methoxybenzoate (CID 503118) is methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-5-phenylpent-1-enyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-5-phenylpent-1-enyl]-2-methoxybenzoate?
The canonical SMILES for methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-5-phenylpent-1-enyl]-2-methoxybenzoate is COC(=O)c1cc(C(=CCCCc2ccccc2)c2cc(Br)c(OC)c(C(=O)OC)c2)cc(Br)c1OC.
What is the InChIKey of methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-5-phenylpent-1-enyl]-2-methoxybenzoate?
The InChIKey is FHJLGEUFCKSWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Br2O6/c1-34-26-22(28(32)36-3)14-19(16-24(26)30)21(13-9-8-12-18-10-6-5-7-11-18)20-15-23(29(33)37-4)27(35-2)25(31)17-20/h5-7,10-11,13-17H,8-9,12H2,1-4H3.
What are the key properties of methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-5-phenylpent-1-enyl]-2-methoxybenzoate?
methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-5-phenylpent-1-enyl]-2-methoxybenzoate has a molecular weight of 632.35 g/mol, XLogP of 7.26, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-5-phenylpent-1-enyl]-2-methoxybenzoate is sourced from PubChem (CID 503118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).