3-[3-(2-benzylanilino)propyl]chromen-2-one

C25H23NO2 — CID 50941618

IUPAC3-[3-(2-benzylanilino)propyl]chromen-2-one
SMILESO=c1oc2ccccc2cc1CCCNc1ccccc1Cc1ccccc1
InChIInChI=1S/C25H23NO2/c27-25-22(18-21-12-5-7-15-24(21)28-25)13-8-16-26-23-14-6-4-11-20(23)17-19-9-2-1-3-10-19/h1-7,9-12,14-15,18,26H,8,13,16-17H2
InChIKeyLFWXOCZKUGZVTQ-UHFFFAOYSA-N
MW369.46 g/mol
LogP5.43
Rot. Bonds7

About 3-[3-(2-benzylanilino)propyl]chromen-2-one

3-[3-(2-benzylanilino)propyl]chromen-2-one (PubChem CID 50941618) has the molecular formula C25H23NO2 and a molecular weight of 369.46 g/mol. Its IUPAC name is 3-[3-(2-benzylanilino)propyl]chromen-2-one.

Molecular Properties

Compound Name3-[3-(2-benzylanilino)propyl]chromen-2-one
PubChem CID50941618
Molecular FormulaC25H23NO2
Molecular Weight369.46 g/mol
Exact Mass369.17
IUPAC Name3-[3-(2-benzylanilino)propyl]chromen-2-one
SMILESO=c1oc2ccccc2cc1CCCNc1ccccc1Cc1ccccc1
InChIInChI=1S/C25H23NO2/c27-25-22(18-21-12-5-7-15-24(21)28-25)13-8-16-26-23-14-6-4-11-20(23)17-19-9-2-1-3-10-19/h1-7,9-12,14-15,18,26H,8,13,16-17H2
InChIKeyLFWXOCZKUGZVTQ-UHFFFAOYSA-N
XLogP5.43
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[6-(2-oxochromen-3-yl)hexyl]chromen-2-one
CID 132548906
3-[3-(4-methoxyanilino)propyl]chromen-2-one
CID 50941620
3-(butylamino)chromen-2-one
CID 154352647
2-benzyl-N-(3-fluoropropyl)aniline
CID 81106198
3-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]chromen-2-one
CID 175857835
3-(2-bromoethyl)chromen-2-one;methanamine
CID 175061055
4-(2-benzylanilino)butanenitrile
CID 28578029
2-benzyl-N-(3-methylsulfanylpropyl)aniline
CID 28534154
3-(hydroxymethyl)chromen-2-one
CID 22921481
methyl 4-(2-benzylanilino)butanoate
CID 43377876
2-benzyl-N-pent-3-ynylaniline
CID 104806026
2-benzyl-N-hept-6-enylaniline
CID 107006464

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-benzylanilino)propyl]chromen-2-one?
The IUPAC name of 3-[3-(2-benzylanilino)propyl]chromen-2-one (CID 50941618) is 3-[3-(2-benzylanilino)propyl]chromen-2-one.
What is the SMILES notation for 3-[3-(2-benzylanilino)propyl]chromen-2-one?
The canonical SMILES for 3-[3-(2-benzylanilino)propyl]chromen-2-one is O=c1oc2ccccc2cc1CCCNc1ccccc1Cc1ccccc1.
What is the InChIKey of 3-[3-(2-benzylanilino)propyl]chromen-2-one?
The InChIKey is LFWXOCZKUGZVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO2/c27-25-22(18-21-12-5-7-15-24(21)28-25)13-8-16-26-23-14-6-4-11-20(23)17-19-9-2-1-3-10-19/h1-7,9-12,14-15,18,26H,8,13,16-17H2.
What are the key properties of 3-[3-(2-benzylanilino)propyl]chromen-2-one?
3-[3-(2-benzylanilino)propyl]chromen-2-one has a molecular weight of 369.46 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-benzylanilino)propyl]chromen-2-one is sourced from PubChem (CID 50941618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).