methyl 3-[(E)-3-(2-hydroxy-4,5-dimethoxyphenyl)-3-oxoprop-1-enyl]benzoate

C19H18O6 — CID 166154993

IUPACmethyl 3-[(E)-3-(2-hydroxy-4,5-dimethoxyphenyl)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1cccc(/C=C/C(=O)c2cc(OC)c(OC)cc2O)c1
InChIInChI=1S/C19H18O6/c1-23-17-10-14(16(21)11-18(17)24-2)15(20)8-7-12-5-4-6-13(9-12)19(22)25-3/h4-11,21H,1-3H3/b8-7+
InChIKeyMRRFITCCQCEAHD-BQYQJAHWSA-N
MW342.35 g/mol
LogP3.09
Rot. Bonds6

About methyl 3-[(E)-3-(2-hydroxy-4,5-dimethoxyphenyl)-3-oxoprop-1-enyl]benzoate

methyl 3-[(E)-3-(2-hydroxy-4,5-dimethoxyphenyl)-3-oxoprop-1-enyl]benzoate (PubChem CID 166154993) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is methyl 3-[(E)-3-(2-hydroxy-4,5-dimethoxyphenyl)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(E)-3-(2-hydroxy-4,5-dimethoxyphenyl)-3-oxoprop-1-enyl]benzoate
PubChem CID166154993
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Namemethyl 3-[(E)-3-(2-hydroxy-4,5-dimethoxyphenyl)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1cccc(/C=C/C(=O)c2cc(OC)c(OC)cc2O)c1
InChIInChI=1S/C19H18O6/c1-23-17-10-14(16(21)11-18(17)24-2)15(20)8-7-12-5-4-6-13(9-12)19(22)25-3/h4-11,21H,1-3H3/b8-7+
InChIKeyMRRFITCCQCEAHD-BQYQJAHWSA-N
XLogP3.09
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-[(E)-3-(2-hydroxy-4,5-dimethoxyphenyl)-3-oxoprop-1-enyl]benzoate 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

(E)-3-(3-chlorophenyl)-1-(2-hydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 168891145
methyl 4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]benzoate
CID 11565405
methyl 3-[(E)-5-hydroxy-3-oxopent-1-enyl]benzoate
CID 135203906
methyl 3-(2-methoxyethenyl)benzoate
CID 67019210
methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 54092134
1-[2-hydroxy-5-[3-hydroxy-4-[3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 163103777
methyl 4-hydroxy-3-(5-phenylpenta-2,4-dienoyl)benzoate
CID 88788727
(E)-1-[5-[(dimethylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-phenylprop-2-en-1-one
CID 44578090
1-(2,4-dimethoxyphenyl)-3-[3-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 4203282
(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 6035620
methyl 3-hydroxy-2-(3-prop-1-enylbenzoyl)benzoate
CID 142641908
methyl 3-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxybenzoate
CID 7924254

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-3-(2-hydroxy-4,5-dimethoxyphenyl)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 3-[(E)-3-(2-hydroxy-4,5-dimethoxyphenyl)-3-oxoprop-1-enyl]benzoate (CID 166154993) is methyl 3-[(E)-3-(2-hydroxy-4,5-dimethoxyphenyl)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 3-[(E)-3-(2-hydroxy-4,5-dimethoxyphenyl)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 3-[(E)-3-(2-hydroxy-4,5-dimethoxyphenyl)-3-oxoprop-1-enyl]benzoate is COC(=O)c1cccc(/C=C/C(=O)c2cc(OC)c(OC)cc2O)c1.
What is the InChIKey of methyl 3-[(E)-3-(2-hydroxy-4,5-dimethoxyphenyl)-3-oxoprop-1-enyl]benzoate?
The InChIKey is MRRFITCCQCEAHD-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H18O6/c1-23-17-10-14(16(21)11-18(17)24-2)15(20)8-7-12-5-4-6-13(9-12)19(22)25-3/h4-11,21H,1-3H3/b8-7+.
What are the key properties of methyl 3-[(E)-3-(2-hydroxy-4,5-dimethoxyphenyl)-3-oxoprop-1-enyl]benzoate?
methyl 3-[(E)-3-(2-hydroxy-4,5-dimethoxyphenyl)-3-oxoprop-1-enyl]benzoate has a molecular weight of 342.35 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-3-(2-hydroxy-4,5-dimethoxyphenyl)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 166154993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).