3-[3-(4-methoxyanilino)propyl]chromen-2-one

C19H19NO3 — CID 50941620

IUPAC3-[3-(4-methoxyanilino)propyl]chromen-2-one
SMILESCOc1ccc(NCCCc2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C19H19NO3/c1-22-17-10-8-16(9-11-17)20-12-4-6-15-13-14-5-2-3-7-18(14)23-19(15)21/h2-3,5,7-11,13,20H,4,6,12H2,1H3
InChIKeySMIPHQDCWMYLHS-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.85
Rot. Bonds6

About 3-[3-(4-methoxyanilino)propyl]chromen-2-one

3-[3-(4-methoxyanilino)propyl]chromen-2-one (PubChem CID 50941620) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-[3-(4-methoxyanilino)propyl]chromen-2-one.

Molecular Properties

Compound Name3-[3-(4-methoxyanilino)propyl]chromen-2-one
PubChem CID50941620
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name3-[3-(4-methoxyanilino)propyl]chromen-2-one
SMILESCOc1ccc(NCCCc2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C19H19NO3/c1-22-17-10-8-16(9-11-17)20-12-4-6-15-13-14-5-2-3-7-18(14)23-19(15)21/h2-3,5,7-11,13,20H,4,6,12H2,1H3
InChIKeySMIPHQDCWMYLHS-UHFFFAOYSA-N
XLogP3.85
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 3-[3-(4-methoxyanilino)propyl]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 3-[3-(4-methoxyanilino)propyl]chromen-2-one?
The IUPAC name of 3-[3-(4-methoxyanilino)propyl]chromen-2-one (CID 50941620) is 3-[3-(4-methoxyanilino)propyl]chromen-2-one.
What is the SMILES notation for 3-[3-(4-methoxyanilino)propyl]chromen-2-one?
The canonical SMILES for 3-[3-(4-methoxyanilino)propyl]chromen-2-one is COc1ccc(NCCCc2cc3ccccc3oc2=O)cc1.
What is the InChIKey of 3-[3-(4-methoxyanilino)propyl]chromen-2-one?
The InChIKey is SMIPHQDCWMYLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-22-17-10-8-16(9-11-17)20-12-4-6-15-13-14-5-2-3-7-18(14)23-19(15)21/h2-3,5,7-11,13,20H,4,6,12H2,1H3.
What are the key properties of 3-[3-(4-methoxyanilino)propyl]chromen-2-one?
3-[3-(4-methoxyanilino)propyl]chromen-2-one has a molecular weight of 309.37 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyanilino)propyl]chromen-2-one is sourced from PubChem (CID 50941620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).