2-hydroxyethyl 7-methoxy-2-oxochromene-3-carboxylate

C13H12O6 — CID 11651849

IUPAC2-hydroxyethyl 7-methoxy-2-oxochromene-3-carboxylate
SMILESCOc1ccc2cc(C(=O)OCCO)c(=O)oc2c1
InChIInChI=1S/C13H12O6/c1-17-9-3-2-8-6-10(12(15)18-5-4-14)13(16)19-11(8)7-9/h2-3,6-7,14H,4-5H2,1H3
InChIKeyMLYLADQZSLSTEN-UHFFFAOYSA-N
MW264.23 g/mol
LogP0.95
Rot. Bonds4

About 2-hydroxyethyl 7-methoxy-2-oxochromene-3-carboxylate

2-hydroxyethyl 7-methoxy-2-oxochromene-3-carboxylate (PubChem CID 11651849) has the molecular formula C13H12O6 and a molecular weight of 264.23 g/mol. Its IUPAC name is 2-hydroxyethyl 7-methoxy-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 7-methoxy-2-oxochromene-3-carboxylate
PubChem CID11651849
Molecular FormulaC13H12O6
Molecular Weight264.23 g/mol
Exact Mass264.06
IUPAC Name2-hydroxyethyl 7-methoxy-2-oxochromene-3-carboxylate
SMILESCOc1ccc2cc(C(=O)OCCO)c(=O)oc2c1
InChIInChI=1S/C13H12O6/c1-17-9-3-2-8-6-10(12(15)18-5-4-14)13(16)19-11(8)7-9/h2-3,6-7,14H,4-5H2,1H3
InChIKeyMLYLADQZSLSTEN-UHFFFAOYSA-N
XLogP0.95
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-hydroxyethyl 7-methoxy-2-oxochromene-3-carboxylate 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

prop-2-ynyl 7-methoxy-2-oxochromene-3-carboxylate
CID 170900330
2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)ethyl 7-methoxy-2-oxochromene-3-carboxylate
CID 12073682
7-methoxy-3-prop-1-en-2-ylchromen-2-one
CID 24787160
ethyl 3-(7-methoxy-2-oxochromen-3-yl)-3-oxopropanoate
CID 91733252
ethyl 7-acetyloxy-2-oxochromene-3-carboxylate
CID 688600
ethyl 7-(3-chloropropoxy)-2-oxochromene-3-carboxylate
CID 168865434
7-methoxy-N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide
CID 5262259
methyl 7-[(3-methoxyphenyl)methoxy]-2-oxochromene-3-carboxylate
CID 121297931
2-hydroxyethyl 2,5-dimethoxybenzoate
CID 116862870
ethyl 7-(3,4-dimethoxybenzoyl)oxy-2-oxochromene-3-carboxylate
CID 19181559
2-[(7-methoxy-2-oxochromene-3-carbonyl)amino]propanedioic acid
CID 20823648
7-methoxy-3-(piperazine-1-carbonyl)chromen-2-one
CID 39161891

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 7-methoxy-2-oxochromene-3-carboxylate?
The IUPAC name of 2-hydroxyethyl 7-methoxy-2-oxochromene-3-carboxylate (CID 11651849) is 2-hydroxyethyl 7-methoxy-2-oxochromene-3-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 7-methoxy-2-oxochromene-3-carboxylate?
The canonical SMILES for 2-hydroxyethyl 7-methoxy-2-oxochromene-3-carboxylate is COc1ccc2cc(C(=O)OCCO)c(=O)oc2c1.
What is the InChIKey of 2-hydroxyethyl 7-methoxy-2-oxochromene-3-carboxylate?
The InChIKey is MLYLADQZSLSTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O6/c1-17-9-3-2-8-6-10(12(15)18-5-4-14)13(16)19-11(8)7-9/h2-3,6-7,14H,4-5H2,1H3.
What are the key properties of 2-hydroxyethyl 7-methoxy-2-oxochromene-3-carboxylate?
2-hydroxyethyl 7-methoxy-2-oxochromene-3-carboxylate has a molecular weight of 264.23 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 7-methoxy-2-oxochromene-3-carboxylate is sourced from PubChem (CID 11651849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).