4-hydroxy-3-[1-(4-nitrophenyl)-3-oxopentyl]chromen-2-one

C20H17NO6 — CID 54682134

IUPAC4-hydroxy-3-[1-(4-nitrophenyl)-3-oxopentyl]chromen-2-one
SMILESCCC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C20H17NO6/c1-2-14(22)11-16(12-7-9-13(10-8-12)21(25)26)18-19(23)15-5-3-4-6-17(15)27-20(18)24/h3-10,16,23H,2,11H2,1H3
InChIKeyKYNMKEMSEAXQAD-UHFFFAOYSA-N
MW367.36 g/mol
LogP3.91
Rot. Bonds6

About 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxopentyl]chromen-2-one

4-hydroxy-3-[1-(4-nitrophenyl)-3-oxopentyl]chromen-2-one (PubChem CID 54682134) has the molecular formula C20H17NO6 and a molecular weight of 367.36 g/mol. Its IUPAC name is 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxopentyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[1-(4-nitrophenyl)-3-oxopentyl]chromen-2-one
PubChem CID54682134
Molecular FormulaC20H17NO6
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC Name4-hydroxy-3-[1-(4-nitrophenyl)-3-oxopentyl]chromen-2-one
SMILESCCC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C20H17NO6/c1-2-14(22)11-16(12-7-9-13(10-8-12)21(25)26)18-19(23)15-5-3-4-6-17(15)27-20(18)24/h3-10,16,23H,2,11H2,1H3
InChIKeyKYNMKEMSEAXQAD-UHFFFAOYSA-N
XLogP3.91
TPSA110.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxopentyl]chromen-2-one 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-hydroxy-3-[1-(4-nitrophenyl)-3-oxopentyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxopentyl]chromen-2-one (CID 54682134) is 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxopentyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxopentyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxopentyl]chromen-2-one is CCC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxopentyl]chromen-2-one?
The InChIKey is KYNMKEMSEAXQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO6/c1-2-14(22)11-16(12-7-9-13(10-8-12)21(25)26)18-19(23)15-5-3-4-6-17(15)27-20(18)24/h3-10,16,23H,2,11H2,1H3.
What are the key properties of 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxopentyl]chromen-2-one?
4-hydroxy-3-[1-(4-nitrophenyl)-3-oxopentyl]chromen-2-one has a molecular weight of 367.36 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxopentyl]chromen-2-one is sourced from PubChem (CID 54682134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).