3-(N-cyclopropylanilino)-4-hydroxy-6-(4-phenylbutyl)pyran-2-one

C24H25NO3 — CID 67755093

IUPAC3-(N-cyclopropylanilino)-4-hydroxy-6-(4-phenylbutyl)pyran-2-one
SMILESO=c1oc(CCCCc2ccccc2)cc(O)c1N(c1ccccc1)C1CC1
InChIInChI=1S/C24H25NO3/c26-22-17-21(14-8-7-11-18-9-3-1-4-10-18)28-24(27)23(22)25(20-15-16-20)19-12-5-2-6-13-19/h1-6,9-10,12-13,17,20,26H,7-8,11,14-16H2
InChIKeyUZFCBUWQEKXZRL-UHFFFAOYSA-N
MW375.47 g/mol
LogP5.21
Rot. Bonds8

About 3-(N-cyclopropylanilino)-4-hydroxy-6-(4-phenylbutyl)pyran-2-one

3-(N-cyclopropylanilino)-4-hydroxy-6-(4-phenylbutyl)pyran-2-one (PubChem CID 67755093) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is 3-(N-cyclopropylanilino)-4-hydroxy-6-(4-phenylbutyl)pyran-2-one.

Molecular Properties

Compound Name3-(N-cyclopropylanilino)-4-hydroxy-6-(4-phenylbutyl)pyran-2-one
PubChem CID67755093
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name3-(N-cyclopropylanilino)-4-hydroxy-6-(4-phenylbutyl)pyran-2-one
SMILESO=c1oc(CCCCc2ccccc2)cc(O)c1N(c1ccccc1)C1CC1
InChIInChI=1S/C24H25NO3/c26-22-17-21(14-8-7-11-18-9-3-1-4-10-18)28-24(27)23(22)25(20-15-16-20)19-12-5-2-6-13-19/h1-6,9-10,12-13,17,20,26H,7-8,11,14-16H2
InChIKeyUZFCBUWQEKXZRL-UHFFFAOYSA-N
XLogP5.21
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-hydroxy-3-(12-phenyldodecyl)isochromen-1-one
CID 14655086
4-hydroxy-6-(4-phenylbutyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
CID 67755432
4-hydroxy-6-(2-phenylethyl)-3-(2-phenylethylsulfanyl)pyran-2-one
CID 70071089
N-cyclopropyl-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide
CID 169412250
2-(3-phenylpropyl)cyclohepta[b]furan-8-one
CID 11065320
3-(1,2-diphenylethyl)-4-hydroxy-6-(2-phenylethyl)pyran-2-one
CID 57299730
2-[cyclopropyl(3-phenylpropyl)amino]propanoic acid
CID 122083043
3-[cyclopropyl(3-phenylpropyl)amino]propanoic acid
CID 60838690
3-[4-(4-hydroxybutyl)piperazine-1-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one
CID 170502679
1-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]piperidine-4-carboxamide
CID 169415802
5-(4-phenylbutyl)furan-2-carboxylic acid
CID 86713049
4-methyl-6-(3-phenylpropyl)-3-(pyrrolidine-1-carbonyl)pyran-2-one
CID 170512947

Frequently Asked Questions

What is the IUPAC name of 3-(N-cyclopropylanilino)-4-hydroxy-6-(4-phenylbutyl)pyran-2-one?
The IUPAC name of 3-(N-cyclopropylanilino)-4-hydroxy-6-(4-phenylbutyl)pyran-2-one (CID 67755093) is 3-(N-cyclopropylanilino)-4-hydroxy-6-(4-phenylbutyl)pyran-2-one.
What is the SMILES notation for 3-(N-cyclopropylanilino)-4-hydroxy-6-(4-phenylbutyl)pyran-2-one?
The canonical SMILES for 3-(N-cyclopropylanilino)-4-hydroxy-6-(4-phenylbutyl)pyran-2-one is O=c1oc(CCCCc2ccccc2)cc(O)c1N(c1ccccc1)C1CC1.
What is the InChIKey of 3-(N-cyclopropylanilino)-4-hydroxy-6-(4-phenylbutyl)pyran-2-one?
The InChIKey is UZFCBUWQEKXZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3/c26-22-17-21(14-8-7-11-18-9-3-1-4-10-18)28-24(27)23(22)25(20-15-16-20)19-12-5-2-6-13-19/h1-6,9-10,12-13,17,20,26H,7-8,11,14-16H2.
What are the key properties of 3-(N-cyclopropylanilino)-4-hydroxy-6-(4-phenylbutyl)pyran-2-one?
3-(N-cyclopropylanilino)-4-hydroxy-6-(4-phenylbutyl)pyran-2-one has a molecular weight of 375.47 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-cyclopropylanilino)-4-hydroxy-6-(4-phenylbutyl)pyran-2-one is sourced from PubChem (CID 67755093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).