(2-methylphenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate

C20H16O6 — CID 123409803

IUPAC(2-methylphenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
SMILESCC(=O)OCc1ccc2oc(=O)c(C(=O)Oc3ccccc3C)cc2c1
InChIInChI=1S/C20H16O6/c1-12-5-3-4-6-17(12)25-19(22)16-10-15-9-14(11-24-13(2)21)7-8-18(15)26-20(16)23/h3-10H,11H2,1-2H3
InChIKeyNCIXACPFEANUBH-UHFFFAOYSA-N
MW352.34 g/mol
LogP3.38
Rot. Bonds4

About (2-methylphenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate

(2-methylphenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate (PubChem CID 123409803) has the molecular formula C20H16O6 and a molecular weight of 352.34 g/mol. Its IUPAC name is (2-methylphenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(2-methylphenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
PubChem CID123409803
Molecular FormulaC20H16O6
Molecular Weight352.34 g/mol
Exact Mass352.09
IUPAC Name(2-methylphenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
SMILESCC(=O)OCc1ccc2oc(=O)c(C(=O)Oc3ccccc3C)cc2c1
InChIInChI=1S/C20H16O6/c1-12-5-3-4-6-17(12)25-19(22)16-10-15-9-14(11-24-13(2)21)7-8-18(15)26-20(16)23/h3-10H,11H2,1-2H3
InChIKeyNCIXACPFEANUBH-UHFFFAOYSA-N
XLogP3.38
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2-methylphenyl) 6-(acetyloxymethyl)-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

(2-cyanophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 86720174
(3-fluorophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 71502784
(2-chlorophenyl) 6-(1-hydroxyethoxymethyl)-2-oxochromene-3-carboxylate
CID 129041811
(5-chlorocyclohexa-1,5-dien-1-yl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 144511532
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 170319662
[4-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 170567445
(2-chlorophenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 2990698
[3-(3-bromophenyl)sulfanylcarbonyl-2-oxochromen-6-yl]methyl acetate
CID 25187641
(3,5-dimethylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate
CID 129041695
(2,6-dimethylphenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 19207203
6-(butanoyloxymethyl)-2-oxochromene-3-carboxylic acid
CID 10541491
(4-chlorophenyl)methyl 2-oxochromene-3-carboxylate
CID 962039

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate?
The IUPAC name of (2-methylphenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate (CID 123409803) is (2-methylphenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate.
What is the SMILES notation for (2-methylphenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate?
The canonical SMILES for (2-methylphenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate is CC(=O)OCc1ccc2oc(=O)c(C(=O)Oc3ccccc3C)cc2c1.
What is the InChIKey of (2-methylphenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate?
The InChIKey is NCIXACPFEANUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O6/c1-12-5-3-4-6-17(12)25-19(22)16-10-15-9-14(11-24-13(2)21)7-8-18(15)26-20(16)23/h3-10H,11H2,1-2H3.
What are the key properties of (2-methylphenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate?
(2-methylphenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate has a molecular weight of 352.34 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate is sourced from PubChem (CID 123409803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).