(4-methoxycarbonylphenyl)methyl 2-oxochromene-3-carboxylate

C19H14O6 — CID 895028

IUPAC(4-methoxycarbonylphenyl)methyl 2-oxochromene-3-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C19H14O6/c1-23-17(20)13-8-6-12(7-9-13)11-24-18(21)15-10-14-4-2-3-5-16(14)25-19(15)22/h2-10H,11H2,1H3
InChIKeySCZASIZDMLGERT-UHFFFAOYSA-N
MW338.32 g/mol
LogP2.94
Rot. Bonds4

About (4-methoxycarbonylphenyl)methyl 2-oxochromene-3-carboxylate

(4-methoxycarbonylphenyl)methyl 2-oxochromene-3-carboxylate (PubChem CID 895028) has the molecular formula C19H14O6 and a molecular weight of 338.32 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl)methyl 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl)methyl 2-oxochromene-3-carboxylate
PubChem CID895028
Molecular FormulaC19H14O6
Molecular Weight338.32 g/mol
Exact Mass338.08
IUPAC Name(4-methoxycarbonylphenyl)methyl 2-oxochromene-3-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C19H14O6/c1-23-17(20)13-8-6-12(7-9-13)11-24-18(21)15-10-14-4-2-3-5-16(14)25-19(15)22/h2-10H,11H2,1H3
InChIKeySCZASIZDMLGERT-UHFFFAOYSA-N
XLogP2.94
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-methoxycarbonylphenyl)methyl 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

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl)methyl 2-oxochromene-3-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl)methyl 2-oxochromene-3-carboxylate (CID 895028) is (4-methoxycarbonylphenyl)methyl 2-oxochromene-3-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl)methyl 2-oxochromene-3-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl)methyl 2-oxochromene-3-carboxylate is COC(=O)c1ccc(COC(=O)c2cc3ccccc3oc2=O)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl)methyl 2-oxochromene-3-carboxylate?
The InChIKey is SCZASIZDMLGERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O6/c1-23-17(20)13-8-6-12(7-9-13)11-24-18(21)15-10-14-4-2-3-5-16(14)25-19(15)22/h2-10H,11H2,1H3.
What are the key properties of (4-methoxycarbonylphenyl)methyl 2-oxochromene-3-carboxylate?
(4-methoxycarbonylphenyl)methyl 2-oxochromene-3-carboxylate has a molecular weight of 338.32 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl)methyl 2-oxochromene-3-carboxylate is sourced from PubChem (CID 895028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).