methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)hept-1-en-6-ynyl]-2-methoxybenzoate

C25H24Br2O6 — CID 503114

IUPACmethyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)hept-1-en-6-ynyl]-2-methoxybenzoate
SMILESC#CCCCC=C(c1cc(Br)c(OC)c(C(=O)OC)c1)c1cc(Br)c(OC)c(C(=O)OC)c1
InChIInChI=1S/C25H24Br2O6/c1-6-7-8-9-10-17(15-11-18(24(28)32-4)22(30-2)20(26)13-15)16-12-19(25(29)33-5)23(31-3)21(27)14-16/h1,10-14H,7-9H2,2-5H3
InChIKeyAKLPNZLRHKLSJS-UHFFFAOYSA-N
MW580.27 g/mol
LogP6.04
Rot. Bonds9

About methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)hept-1-en-6-ynyl]-2-methoxybenzoate

methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)hept-1-en-6-ynyl]-2-methoxybenzoate (PubChem CID 503114) has the molecular formula C25H24Br2O6 and a molecular weight of 580.27 g/mol. Its IUPAC name is methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)hept-1-en-6-ynyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)hept-1-en-6-ynyl]-2-methoxybenzoate
PubChem CID503114
Molecular FormulaC25H24Br2O6
Molecular Weight580.27 g/mol
Exact Mass577.99
IUPAC Namemethyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)hept-1-en-6-ynyl]-2-methoxybenzoate
SMILESC#CCCCC=C(c1cc(Br)c(OC)c(C(=O)OC)c1)c1cc(Br)c(OC)c(C(=O)OC)c1
InChIInChI=1S/C25H24Br2O6/c1-6-7-8-9-10-17(15-11-18(24(28)32-4)22(30-2)20(26)13-15)16-12-19(25(29)33-5)23(31-3)21(27)14-16/h1,10-14H,7-9H2,2-5H3
InChIKeyAKLPNZLRHKLSJS-UHFFFAOYSA-N
XLogP6.04
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.27
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)hept-1-en-6-ynyl]-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

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)hept-1-en-6-ynyl]-2-methoxybenzoate?
The IUPAC name of methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)hept-1-en-6-ynyl]-2-methoxybenzoate (CID 503114) is methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)hept-1-en-6-ynyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)hept-1-en-6-ynyl]-2-methoxybenzoate?
The canonical SMILES for methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)hept-1-en-6-ynyl]-2-methoxybenzoate is C#CCCCC=C(c1cc(Br)c(OC)c(C(=O)OC)c1)c1cc(Br)c(OC)c(C(=O)OC)c1.
What is the InChIKey of methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)hept-1-en-6-ynyl]-2-methoxybenzoate?
The InChIKey is AKLPNZLRHKLSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Br2O6/c1-6-7-8-9-10-17(15-11-18(24(28)32-4)22(30-2)20(26)13-15)16-12-19(25(29)33-5)23(31-3)21(27)14-16/h1,10-14H,7-9H2,2-5H3.
What are the key properties of methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)hept-1-en-6-ynyl]-2-methoxybenzoate?
methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)hept-1-en-6-ynyl]-2-methoxybenzoate has a molecular weight of 580.27 g/mol, XLogP of 6.04, 9 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)hept-1-en-6-ynyl]-2-methoxybenzoate is sourced from PubChem (CID 503114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).