[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl] acetate

C20H18O7 — CID 71413141

IUPAC[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl] acetate
SMILESCOc1cc(-c2cc(=O)c3c(OC(C)=O)cccc3o2)cc(OC)c1OC
InChIInChI=1S/C20H18O7/c1-11(21)26-14-6-5-7-15-19(14)13(22)10-16(27-15)12-8-17(23-2)20(25-4)18(9-12)24-3/h5-10H,1-4H3
InChIKeyMQDIHNOFBYQUNI-UHFFFAOYSA-N
MW370.36 g/mol
LogP3.41
Rot. Bonds5

About [4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl] acetate

[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl] acetate (PubChem CID 71413141) has the molecular formula C20H18O7 and a molecular weight of 370.36 g/mol. Its IUPAC name is [4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl] acetate.

Molecular Properties

Compound Name[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl] acetate
PubChem CID71413141
Molecular FormulaC20H18O7
Molecular Weight370.36 g/mol
Exact Mass370.11
IUPAC Name[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl] acetate
SMILESCOc1cc(-c2cc(=O)c3c(OC(C)=O)cccc3o2)cc(OC)c1OC
InChIInChI=1S/C20H18O7/c1-11(21)26-14-6-5-7-15-19(14)13(22)10-16(27-15)12-8-17(23-2)20(25-4)18(9-12)24-3/h5-10H,1-4H3
InChIKeyMQDIHNOFBYQUNI-UHFFFAOYSA-N
XLogP3.41
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl] acetate 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

[4-oxo-2-(3,4,5-triacetyloxyphenyl)chromen-5-yl] acetate
CID 71403984
5-methoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 18761939
5-[2-hydroxy-3-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl]oxypropoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 13302213
[2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-4-oxochromen-5-yl] acetate
CID 12679339
[2-(3-acetyloxy-4-methoxyphenyl)-5-methoxy-4-oxochromen-7-yl] acetate
CID 163008395
3-(3,4,5-trimethoxyphenyl)benzo[f]chromen-1-one
CID 5073343
[5-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 162873307
[7,8-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate
CID 23259396
[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-6-yl] 2-methoxybenzoate
CID 2240944
2-(3,4-dichlorophenyl)-5-methoxychromen-4-one
CID 10041721
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 100995351
7-ethoxy-5-methoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 72703441

Frequently Asked Questions

What is the IUPAC name of [4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl] acetate?
The IUPAC name of [4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl] acetate (CID 71413141) is [4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl] acetate.
What is the SMILES notation for [4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl] acetate?
The canonical SMILES for [4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl] acetate is COc1cc(-c2cc(=O)c3c(OC(C)=O)cccc3o2)cc(OC)c1OC.
What is the InChIKey of [4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl] acetate?
The InChIKey is MQDIHNOFBYQUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O7/c1-11(21)26-14-6-5-7-15-19(14)13(22)10-16(27-15)12-8-17(23-2)20(25-4)18(9-12)24-3/h5-10H,1-4H3.
What are the key properties of [4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl] acetate?
[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl] acetate has a molecular weight of 370.36 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl] acetate is sourced from PubChem (CID 71413141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).