3-[(2-chlorophenyl)methylideneamino]-4-pentyl-6-phenylpyran-2-one

C23H22ClNO2 — CID 177426845

IUPAC3-[(2-chlorophenyl)methylideneamino]-4-pentyl-6-phenylpyran-2-one
SMILESCCCCCc1cc(-c2ccccc2)oc(=O)c1/N=C/c1ccccc1Cl
InChIInChI=1S/C23H22ClNO2/c1-2-3-5-12-18-15-21(17-10-6-4-7-11-17)27-23(26)22(18)25-16-19-13-8-9-14-20(19)24/h4,6-11,13-16H,2-3,5,12H2,1H3/b25-16+
InChIKeyBAUMVYUETMCPOT-PCLIKHOPSA-N
MW379.89 g/mol
LogP6.44
Rot. Bonds7

About 3-[(2-chlorophenyl)methylideneamino]-4-pentyl-6-phenylpyran-2-one

3-[(2-chlorophenyl)methylideneamino]-4-pentyl-6-phenylpyran-2-one (PubChem CID 177426845) has the molecular formula C23H22ClNO2 and a molecular weight of 379.89 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylideneamino]-4-pentyl-6-phenylpyran-2-one.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylideneamino]-4-pentyl-6-phenylpyran-2-one
PubChem CID177426845
Molecular FormulaC23H22ClNO2
Molecular Weight379.89 g/mol
Exact Mass379.13
IUPAC Name3-[(2-chlorophenyl)methylideneamino]-4-pentyl-6-phenylpyran-2-one
SMILESCCCCCc1cc(-c2ccccc2)oc(=O)c1/N=C/c1ccccc1Cl
InChIInChI=1S/C23H22ClNO2/c1-2-3-5-12-18-15-21(17-10-6-4-7-11-17)27-23(26)22(18)25-16-19-13-8-9-14-20(19)24/h4,6-11,13-16H,2-3,5,12H2,1H3/b25-16+
InChIKeyBAUMVYUETMCPOT-PCLIKHOPSA-N
XLogP6.44
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.89
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-hexyl-5-(4-methylphenyl)-2-phenylfuran
CID 102103698
3-methyl-2-pentyl-5-phenylfuran
CID 10823258
3-[(2-chlorophenyl)methylideneamino]chromen-2-one
CID 15930947
4-pentyl-8-phenylfuro[2,3-h]chromen-2-one
CID 57341440
azane;1-butyl-2-chlorobenzene
CID 19011342
4-pentyl-7-phenyl-1,3-benzodioxol-2-one
CID 140702855
3-(4-methylbenzoyl)-6-phenyl-4-propylpyran-2-one
CID 56931655
3-(4-bromobenzoyl)-6-phenyl-4-propylpyran-2-one
CID 56931658
N-[(2-heptylphenyl)methylidene]hydroxylamine
CID 160567988
3-(benzhydrylideneamino)-6-naphthalen-1-yl-4-propylpyran-2-one
CID 102166780
6-hexyl-3-phenylpyran-2-one
CID 102223315
3-heptyl-2-methyl-5-phenyl-1,2-oxazol-2-ium
CID 102218856

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylideneamino]-4-pentyl-6-phenylpyran-2-one?
The IUPAC name of 3-[(2-chlorophenyl)methylideneamino]-4-pentyl-6-phenylpyran-2-one (CID 177426845) is 3-[(2-chlorophenyl)methylideneamino]-4-pentyl-6-phenylpyran-2-one.
What is the SMILES notation for 3-[(2-chlorophenyl)methylideneamino]-4-pentyl-6-phenylpyran-2-one?
The canonical SMILES for 3-[(2-chlorophenyl)methylideneamino]-4-pentyl-6-phenylpyran-2-one is CCCCCc1cc(-c2ccccc2)oc(=O)c1/N=C/c1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)methylideneamino]-4-pentyl-6-phenylpyran-2-one?
The InChIKey is BAUMVYUETMCPOT-PCLIKHOPSA-N. The full InChI is InChI=1S/C23H22ClNO2/c1-2-3-5-12-18-15-21(17-10-6-4-7-11-17)27-23(26)22(18)25-16-19-13-8-9-14-20(19)24/h4,6-11,13-16H,2-3,5,12H2,1H3/b25-16+.
What are the key properties of 3-[(2-chlorophenyl)methylideneamino]-4-pentyl-6-phenylpyran-2-one?
3-[(2-chlorophenyl)methylideneamino]-4-pentyl-6-phenylpyran-2-one has a molecular weight of 379.89 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylideneamino]-4-pentyl-6-phenylpyran-2-one is sourced from PubChem (CID 177426845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).