4-(2-formylphenyl)-2-oxochromene-3-carboxylate

C17H9O5- — CID 57367276

IUPAC4-(2-formylphenyl)-2-oxochromene-3-carboxylate
SMILESO=Cc1ccccc1-c1c(C(=O)[O-])c(=O)oc2ccccc12
InChIInChI=1S/C17H10O5/c18-9-10-5-1-2-6-11(10)14-12-7-3-4-8-13(12)22-17(21)15(14)16(19)20/h1-9H,(H,19,20)/p-1
InChIKeyLPBNLCHCVYYKGC-UHFFFAOYSA-M
MW293.25 g/mol
LogP1.64
Rot. Bonds3

About 4-(2-formylphenyl)-2-oxochromene-3-carboxylate

4-(2-formylphenyl)-2-oxochromene-3-carboxylate (PubChem CID 57367276) has the molecular formula C17H9O5- and a molecular weight of 293.25 g/mol. Its IUPAC name is 4-(2-formylphenyl)-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name4-(2-formylphenyl)-2-oxochromene-3-carboxylate
PubChem CID57367276
Molecular FormulaC17H9O5-
Molecular Weight293.25 g/mol
Exact Mass293.05
IUPAC Name4-(2-formylphenyl)-2-oxochromene-3-carboxylate
SMILESO=Cc1ccccc1-c1c(C(=O)[O-])c(=O)oc2ccccc12
InChIInChI=1S/C17H10O5/c18-9-10-5-1-2-6-11(10)14-12-7-3-4-8-13(12)22-17(21)15(14)16(19)20/h1-9H,(H,19,20)/p-1
InChIKeyLPBNLCHCVYYKGC-UHFFFAOYSA-M
XLogP1.64
TPSA87.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2-formylphenyl)-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

3-benzoyl-4-hydroxychromen-2-one
CID 135407308
3-benzoyl-4-phenylchromen-2-one
CID 629843
ethane;2-[10-(2-formylphenyl)anthracen-9-yl]benzaldehyde
CID 143224039
3-acetyl-4-phenylchromen-2-one
CID 56965161
3-(benzenecarboximidoyl)-4-hydroxychromen-2-one
CID 136744642
3-(4-methoxybenzoyl)-4-(2-methylphenyl)chromen-2-one
CID 102502970
2-[4-(2-formylphenyl)naphthalen-1-yl]benzaldehyde
CID 10806790
4-hydroxy-2-oxo-N-pyrimidin-2-ylchromene-3-carboxamide
CID 54695908
6-oxobenzo[c]chromene-10-carboxylate
CID 7345130
2-[2-(oxo(113C)methyl)phenyl](13C2)benzaldehyde
CID 169434237
[1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]urea
CID 135444488
[(Z)-1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]urea
CID 136884261

Frequently Asked Questions

What is the IUPAC name of 4-(2-formylphenyl)-2-oxochromene-3-carboxylate?
The IUPAC name of 4-(2-formylphenyl)-2-oxochromene-3-carboxylate (CID 57367276) is 4-(2-formylphenyl)-2-oxochromene-3-carboxylate.
What is the SMILES notation for 4-(2-formylphenyl)-2-oxochromene-3-carboxylate?
The canonical SMILES for 4-(2-formylphenyl)-2-oxochromene-3-carboxylate is O=Cc1ccccc1-c1c(C(=O)[O-])c(=O)oc2ccccc12.
What is the InChIKey of 4-(2-formylphenyl)-2-oxochromene-3-carboxylate?
The InChIKey is LPBNLCHCVYYKGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H10O5/c18-9-10-5-1-2-6-11(10)14-12-7-3-4-8-13(12)22-17(21)15(14)16(19)20/h1-9H,(H,19,20)/p-1.
What are the key properties of 4-(2-formylphenyl)-2-oxochromene-3-carboxylate?
4-(2-formylphenyl)-2-oxochromene-3-carboxylate has a molecular weight of 293.25 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-formylphenyl)-2-oxochromene-3-carboxylate is sourced from PubChem (CID 57367276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).