4-methyl-7-pent-4-ynoylchromen-2-one

C15H12O3 — CID 164951282

IUPAC4-methyl-7-pent-4-ynoylchromen-2-one
SMILESC#CCCC(=O)c1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C15H12O3/c1-3-4-5-13(16)11-6-7-12-10(2)8-15(17)18-14(12)9-11/h1,6-9H,4-5H2,2H3
InChIKeyAOJAOBLJXHRODV-UHFFFAOYSA-N
MW240.26 g/mol
LogP2.70
Rot. Bonds3

About 4-methyl-7-pent-4-ynoylchromen-2-one

4-methyl-7-pent-4-ynoylchromen-2-one (PubChem CID 164951282) has the molecular formula C15H12O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 4-methyl-7-pent-4-ynoylchromen-2-one.

Molecular Properties

Compound Name4-methyl-7-pent-4-ynoylchromen-2-one
PubChem CID164951282
Molecular FormulaC15H12O3
Molecular Weight240.26 g/mol
Exact Mass240.08
IUPAC Name4-methyl-7-pent-4-ynoylchromen-2-one
SMILESC#CCCC(=O)c1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C15H12O3/c1-3-4-5-13(16)11-6-7-12-10(2)8-15(17)18-14(12)9-11/h1,6-9H,4-5H2,2H3
InChIKeyAOJAOBLJXHRODV-UHFFFAOYSA-N
XLogP2.70
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methyl-7-pent-4-ynoylchromen-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-methyl-7-pent-4-ynoylchromen-2-one?
The IUPAC name of 4-methyl-7-pent-4-ynoylchromen-2-one (CID 164951282) is 4-methyl-7-pent-4-ynoylchromen-2-one.
What is the SMILES notation for 4-methyl-7-pent-4-ynoylchromen-2-one?
The canonical SMILES for 4-methyl-7-pent-4-ynoylchromen-2-one is C#CCCC(=O)c1ccc2c(C)cc(=O)oc2c1.
What is the InChIKey of 4-methyl-7-pent-4-ynoylchromen-2-one?
The InChIKey is AOJAOBLJXHRODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3/c1-3-4-5-13(16)11-6-7-12-10(2)8-15(17)18-14(12)9-11/h1,6-9H,4-5H2,2H3.
What are the key properties of 4-methyl-7-pent-4-ynoylchromen-2-one?
4-methyl-7-pent-4-ynoylchromen-2-one has a molecular weight of 240.26 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-pent-4-ynoylchromen-2-one is sourced from PubChem (CID 164951282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).