methyl 4-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]benzoate

C19H18O7 — CID 170457460

IUPACmethyl 4-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C19H18O7/c1-23-14-9-13(10-15(24-2)18(14)25-3)17(21)16(20)11-5-7-12(8-6-11)19(22)26-4/h5-10H,1-4H3
InChIKeyLBSQOKWDBZJMDO-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.56
Rot. Bonds7

About methyl 4-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]benzoate

methyl 4-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]benzoate (PubChem CID 170457460) has the molecular formula C19H18O7 and a molecular weight of 358.35 g/mol. Its IUPAC name is methyl 4-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]benzoate
PubChem CID170457460
Molecular FormulaC19H18O7
Molecular Weight358.35 g/mol
Exact Mass358.11
IUPAC Namemethyl 4-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C19H18O7/c1-23-14-9-13(10-15(24-2)18(14)25-3)17(21)16(20)11-5-7-12(8-6-11)19(22)26-4/h5-10H,1-4H3
InChIKeyLBSQOKWDBZJMDO-UHFFFAOYSA-N
XLogP2.56
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 4-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]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

methyl 4-[(3,4,5-trimethoxyphenyl)methyl]benzoate
CID 19861876
methyl 4-[2-[2-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]-4,5-dimethoxyphenyl]-2-oxoacetyl]benzoate
CID 172869627
methyl 4-[2-oxo-2-(3,4,5-trimethoxyanilino)ethoxy]benzoate
CID 2495618
[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate
CID 67989294
methyl 4-[5-(3,4,5-trimethoxyphenyl)-1H-imidazol-2-yl]benzoate
CID 142749790
methyl 4-(2-hydroxyethoxy)-3,5-dimethoxybenzoate
CID 122501384
2-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 141327397
(3-methoxycarbonylphenyl) 3,4,5-trimethoxybenzoate
CID 8840220
methyl 4-amino-3-methoxybenzoate
CID 602411
methyl 3,5-diacetyloxy-4-methoxybenzoate
CID 139070883
4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid
CID 170457455
[4-[(E)-3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6125448

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]benzoate?
The IUPAC name of methyl 4-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]benzoate (CID 170457460) is methyl 4-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]benzoate.
What is the SMILES notation for methyl 4-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]benzoate?
The canonical SMILES for methyl 4-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]benzoate is COC(=O)c1ccc(C(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of methyl 4-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]benzoate?
The InChIKey is LBSQOKWDBZJMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O7/c1-23-14-9-13(10-15(24-2)18(14)25-3)17(21)16(20)11-5-7-12(8-6-11)19(22)26-4/h5-10H,1-4H3.
What are the key properties of methyl 4-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]benzoate?
methyl 4-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]benzoate has a molecular weight of 358.35 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]benzoate is sourced from PubChem (CID 170457460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).