methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)hepta-1,6-dienyl]-2-methoxybenzoate

C25H26Br2O6 — CID 503116

IUPACmethyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)hepta-1,6-dienyl]-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/C25H26Br2O6/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/h6,10-14H,1,7-9H2,2-5H3
InChIKeyAOWVWMIRQMKTRP-UHFFFAOYSA-N
MW582.29 g/mol
LogP6.59
Rot. Bonds10

About methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)hepta-1,6-dienyl]-2-methoxybenzoate

methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)hepta-1,6-dienyl]-2-methoxybenzoate (PubChem CID 503116) has the molecular formula C25H26Br2O6 and a molecular weight of 582.29 g/mol. Its IUPAC name is methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)hepta-1,6-dienyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)hepta-1,6-dienyl]-2-methoxybenzoate
PubChem CID503116
Molecular FormulaC25H26Br2O6
Molecular Weight582.29 g/mol
Exact Mass580.01
IUPAC Namemethyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)hepta-1,6-dienyl]-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/C25H26Br2O6/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/h6,10-14H,1,7-9H2,2-5H3
InChIKeyAOWVWMIRQMKTRP-UHFFFAOYSA-N
XLogP6.59
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.29
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)hepta-1,6-dienyl]-2-methoxybenzoate with MolForge

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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
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-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
8-Bromo-6-methyl-3-(4''-methoxyphenyl)coumarin
CID 46933990
3-(3-Bromophenyl)-6-methylchromen-2-one
CID 46895501
Methyl 3-bromo-5-{1-[3-bromo-4-methoxy-5-(methoxycarbonyl)phenyl]hept-1-en-6-yn-1-yl}-2-methoxybenzoate
CID 503114
Methyl 5-{6-ethoxy-1-[4-methoxy-3-(methoxycarbonyl)-5-methylphenyl]-6-oxohex-1-en-1-yl}-2-methoxy-3-methylbenzoate
CID 503121
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-{1-[3-bromo-4-methoxy-5-(methoxycarbonyl)phenyl]-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-en-1-yl}-2-methoxybenzoate
CID 503157

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)hepta-1,6-dienyl]-2-methoxybenzoate?
The IUPAC name of methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)hepta-1,6-dienyl]-2-methoxybenzoate (CID 503116) is methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)hepta-1,6-dienyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)hepta-1,6-dienyl]-2-methoxybenzoate?
The canonical SMILES for methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)hepta-1,6-dienyl]-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)hepta-1,6-dienyl]-2-methoxybenzoate?
The InChIKey is AOWVWMIRQMKTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Br2O6/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/h6,10-14H,1,7-9H2,2-5H3.
What are the key properties of methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)hepta-1,6-dienyl]-2-methoxybenzoate?
methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)hepta-1,6-dienyl]-2-methoxybenzoate has a molecular weight of 582.29 g/mol, XLogP of 6.59, 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)hepta-1,6-dienyl]-2-methoxybenzoate is sourced from PubChem (CID 503116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).