methyl 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4,6-dimethoxybenzoate

C18H18O6 — CID 141364395

IUPACmethyl 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4,6-dimethoxybenzoate
SMILESCOC(=O)c1c(/C=C/c2ccc(O)c(O)c2)cc(OC)cc1OC
InChIInChI=1S/C18H18O6/c1-22-13-9-12(17(18(21)24-3)16(10-13)23-2)6-4-11-5-7-14(19)15(20)8-11/h4-10,19-20H,1-3H3/b6-4+
InChIKeySVHYLSOGCFDYDQ-GQCTYLIASA-N
MW330.34 g/mol
LogP3.07
Rot. Bonds5

About methyl 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4,6-dimethoxybenzoate

methyl 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4,6-dimethoxybenzoate (PubChem CID 141364395) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is methyl 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4,6-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4,6-dimethoxybenzoate
PubChem CID141364395
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Namemethyl 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4,6-dimethoxybenzoate
SMILESCOC(=O)c1c(/C=C/c2ccc(O)c(O)c2)cc(OC)cc1OC
InChIInChI=1S/C18H18O6/c1-22-13-9-12(17(18(21)24-3)16(10-13)23-2)6-4-11-5-7-14(19)15(20)8-11/h4-10,19-20H,1-3H3/b6-4+
InChIKeySVHYLSOGCFDYDQ-GQCTYLIASA-N
XLogP3.07
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

methyl 2,4-dimethoxy-6-[2-(1H-pyrrol-3-yl)ethenyl]benzoate
CID 174732754
methyl 2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoate
CID 71626584
methyl 2-hydroxy-4-methoxy-6-[2-(3-methylphenyl)ethenyl]benzoate
CID 154074873
methyl 2-[(Z)-2-(furan-2-yl)ethenyl]-4,6-dimethoxybenzoate
CID 141364342
methyl 2-[2-(2,6-dimethoxyphenyl)ethenyl]-6-hydroxy-4-methoxybenzoate
CID 154074888
methyl 4-[2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 68977211
dimethyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,2-dicarboxylate
CID 68979192
methyl 2,4-dimethoxy-6-(piperidin-4-ylidenemethyl)benzoate
CID 162354073
methyl 2-hydroxy-4-methoxy-6-[(E)-2-(5-methoxy-1H-pyrrol-3-yl)ethenyl]benzoate
CID 141364318
5-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-2-hydroxybenzoic acid
CID 18991498
(2,4-dimethoxyphenyl)-[2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-4,6-dimethoxyphenyl]methanone
CID 89202436
3-[2-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-4-methoxyphenyl]prop-2-enoic acid
CID 85250013

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4,6-dimethoxybenzoate?
The IUPAC name of methyl 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4,6-dimethoxybenzoate (CID 141364395) is methyl 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4,6-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4,6-dimethoxybenzoate?
The canonical SMILES for methyl 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4,6-dimethoxybenzoate is COC(=O)c1c(/C=C/c2ccc(O)c(O)c2)cc(OC)cc1OC.
What is the InChIKey of methyl 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4,6-dimethoxybenzoate?
The InChIKey is SVHYLSOGCFDYDQ-GQCTYLIASA-N. The full InChI is InChI=1S/C18H18O6/c1-22-13-9-12(17(18(21)24-3)16(10-13)23-2)6-4-11-5-7-14(19)15(20)8-11/h4-10,19-20H,1-3H3/b6-4+.
What are the key properties of methyl 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4,6-dimethoxybenzoate?
methyl 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4,6-dimethoxybenzoate has a molecular weight of 330.34 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4,6-dimethoxybenzoate is sourced from PubChem (CID 141364395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).