[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-6-yl] 2-methoxybenzoate

C26H22O8 — CID 2240944

IUPAC[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-6-yl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1ccc2oc(-c3cc(OC)c(OC)c(OC)c3)cc(=O)c2c1
InChIInChI=1S/C26H22O8/c1-29-20-8-6-5-7-17(20)26(28)33-16-9-10-21-18(13-16)19(27)14-22(34-21)15-11-23(30-2)25(32-4)24(12-15)31-3/h5-14H,1-4H3
InChIKeyCYPGFCFTRWEDBD-UHFFFAOYSA-N
MW462.45 g/mol
LogP4.71
Rot. Bonds7

About [4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-6-yl] 2-methoxybenzoate

[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-6-yl] 2-methoxybenzoate (PubChem CID 2240944) has the molecular formula C26H22O8 and a molecular weight of 462.45 g/mol. Its IUPAC name is [4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-6-yl] 2-methoxybenzoate.

Molecular Properties

Compound Name[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-6-yl] 2-methoxybenzoate
PubChem CID2240944
Molecular FormulaC26H22O8
Molecular Weight462.45 g/mol
Exact Mass462.13
IUPAC Name[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-6-yl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1ccc2oc(-c3cc(OC)c(OC)c(OC)c3)cc(=O)c2c1
InChIInChI=1S/C26H22O8/c1-29-20-8-6-5-7-17(20)26(28)33-16-9-10-21-18(13-16)19(27)14-22(34-21)15-11-23(30-2)25(32-4)24(12-15)31-3/h5-14H,1-4H3
InChIKeyCYPGFCFTRWEDBD-UHFFFAOYSA-N
XLogP4.71
TPSA93.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-6-yl] 2-methoxybenzoate 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

Rotenone
CID 6758
Tangeretin
CID 68077
Diosmetin
CID 5281612
Epigallocatechin Gallate
CID 65064
Glycitein
CID 5317750
Nobiletin
CID 72344
Tectorigenin
CID 5281811
Phellopterin
CID 98608
Deguelin
CID 107935
Hispidulin
CID 5281628
Wogonin
CID 5281703
Epicatechin Gallate
CID 107905

Frequently Asked Questions

What is the IUPAC name of [4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-6-yl] 2-methoxybenzoate?
The IUPAC name of [4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-6-yl] 2-methoxybenzoate (CID 2240944) is [4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-6-yl] 2-methoxybenzoate.
What is the SMILES notation for [4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-6-yl] 2-methoxybenzoate?
The canonical SMILES for [4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-6-yl] 2-methoxybenzoate is COc1ccccc1C(=O)Oc1ccc2oc(-c3cc(OC)c(OC)c(OC)c3)cc(=O)c2c1.
What is the InChIKey of [4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-6-yl] 2-methoxybenzoate?
The InChIKey is CYPGFCFTRWEDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O8/c1-29-20-8-6-5-7-17(20)26(28)33-16-9-10-21-18(13-16)19(27)14-22(34-21)15-11-23(30-2)25(32-4)24(12-15)31-3/h5-14H,1-4H3.
What are the key properties of [4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-6-yl] 2-methoxybenzoate?
[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-6-yl] 2-methoxybenzoate has a molecular weight of 462.45 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-6-yl] 2-methoxybenzoate is sourced from PubChem (CID 2240944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).