methyl 5-[(E)-1-(3,4-dimethoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate

C25H30O7 — CID 5327758

IUPACmethyl 5-[(E)-1-(3,4-dimethoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate
SMILESCOC(=O)CCC/C=C(/c1ccc(OC)c(OC)c1)c1cc(C)c(OC)c(C(=O)OC)c1
InChIInChI=1S/C25H30O7/c1-16-13-18(14-20(24(16)31-5)25(27)32-6)19(9-7-8-10-23(26)30-4)17-11-12-21(28-2)22(15-17)29-3/h9,11-15H,7-8,10H2,1-6H3/b19-9-
InChIKeyWNKWNLLPIAKZAB-OCKHKDLRSA-N
MW442.51 g/mol
LogP4.58
Rot. Bonds10

About methyl 5-[(E)-1-(3,4-dimethoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate

methyl 5-[(E)-1-(3,4-dimethoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate (PubChem CID 5327758) has the molecular formula C25H30O7 and a molecular weight of 442.51 g/mol. Its IUPAC name is methyl 5-[(E)-1-(3,4-dimethoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[(E)-1-(3,4-dimethoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate
PubChem CID5327758
Molecular FormulaC25H30O7
Molecular Weight442.51 g/mol
Exact Mass442.20
IUPAC Namemethyl 5-[(E)-1-(3,4-dimethoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate
SMILESCOC(=O)CCC/C=C(/c1ccc(OC)c(OC)c1)c1cc(C)c(OC)c(C(=O)OC)c1
InChIInChI=1S/C25H30O7/c1-16-13-18(14-20(24(16)31-5)25(27)32-6)19(9-7-8-10-23(26)30-4)17-11-12-21(28-2)22(15-17)29-3/h9,11-15H,7-8,10H2,1-6H3/b19-9-
InChIKeyWNKWNLLPIAKZAB-OCKHKDLRSA-N
XLogP4.58
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-[(E)-1-(3,4-dimethoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate 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 5-[(E)-1-(3,4-dimethoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate?
The IUPAC name of methyl 5-[(E)-1-(3,4-dimethoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate (CID 5327758) is methyl 5-[(E)-1-(3,4-dimethoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate.
What is the SMILES notation for methyl 5-[(E)-1-(3,4-dimethoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate?
The canonical SMILES for methyl 5-[(E)-1-(3,4-dimethoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate is COC(=O)CCC/C=C(/c1ccc(OC)c(OC)c1)c1cc(C)c(OC)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[(E)-1-(3,4-dimethoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate?
The InChIKey is WNKWNLLPIAKZAB-OCKHKDLRSA-N. The full InChI is InChI=1S/C25H30O7/c1-16-13-18(14-20(24(16)31-5)25(27)32-6)19(9-7-8-10-23(26)30-4)17-11-12-21(28-2)22(15-17)29-3/h9,11-15H,7-8,10H2,1-6H3/b19-9-.
What are the key properties of methyl 5-[(E)-1-(3,4-dimethoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate?
methyl 5-[(E)-1-(3,4-dimethoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate has a molecular weight of 442.51 g/mol, XLogP of 4.58, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-1-(3,4-dimethoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate is sourced from PubChem (CID 5327758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).