(7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 3,4-dimethoxybenzoate

C22H22O7 — CID 155527443

IUPAC(7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 3,4-dimethoxybenzoate
SMILESCCOc1ccc2c(C)cc(=O)oc2c1COC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H22O7/c1-5-27-17-9-7-15-13(2)10-20(23)29-21(15)16(17)12-28-22(24)14-6-8-18(25-3)19(11-14)26-4/h6-11H,5,12H2,1-4H3
InChIKeyCYUVJYNBCBOGCA-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.87
Rot. Bonds7

About (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 3,4-dimethoxybenzoate

(7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 3,4-dimethoxybenzoate (PubChem CID 155527443) has the molecular formula C22H22O7 and a molecular weight of 398.41 g/mol. Its IUPAC name is (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name(7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 3,4-dimethoxybenzoate
PubChem CID155527443
Molecular FormulaC22H22O7
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name(7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 3,4-dimethoxybenzoate
SMILESCCOc1ccc2c(C)cc(=O)oc2c1COC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H22O7/c1-5-27-17-9-7-15-13(2)10-20(23)29-21(15)16(17)12-28-22(24)14-6-8-18(25-3)19(11-14)26-4/h6-11H,5,12H2,1-4H3
InChIKeyCYUVJYNBCBOGCA-UHFFFAOYSA-N
XLogP3.87
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 3,4-dimethoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 3,4-dimethoxybenzoate?
The IUPAC name of (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 3,4-dimethoxybenzoate (CID 155527443) is (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 3,4-dimethoxybenzoate.
What is the SMILES notation for (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 3,4-dimethoxybenzoate?
The canonical SMILES for (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 3,4-dimethoxybenzoate is CCOc1ccc2c(C)cc(=O)oc2c1COC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 3,4-dimethoxybenzoate?
The InChIKey is CYUVJYNBCBOGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O7/c1-5-27-17-9-7-15-13(2)10-20(23)29-21(15)16(17)12-28-22(24)14-6-8-18(25-3)19(11-14)26-4/h6-11H,5,12H2,1-4H3.
What are the key properties of (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 3,4-dimethoxybenzoate?
(7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 3,4-dimethoxybenzoate has a molecular weight of 398.41 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 3,4-dimethoxybenzoate is sourced from PubChem (CID 155527443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).