3-butanoyl-4-hydroxy-2-phenyliminonaphthalen-1-one

C20H17NO3 — CID 135503633

IUPAC3-butanoyl-4-hydroxy-2-phenyliminonaphthalen-1-one
SMILESCCCC(=O)C1=C(O)c2ccccc2C(=O)/C1=N\c1ccccc1
InChIInChI=1S/C20H17NO3/c1-2-8-16(22)17-18(21-13-9-4-3-5-10-13)20(24)15-12-7-6-11-14(15)19(17)23/h3-7,9-12,23H,2,8H2,1H3/b21-18-
InChIKeyHSLGWMKQIOSJNP-UZYVYHOESA-N
MW319.36 g/mol
LogP4.29
Rot. Bonds4

About 3-butanoyl-4-hydroxy-2-phenyliminonaphthalen-1-one

3-butanoyl-4-hydroxy-2-phenyliminonaphthalen-1-one (PubChem CID 135503633) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-butanoyl-4-hydroxy-2-phenyliminonaphthalen-1-one.

Molecular Properties

Compound Name3-butanoyl-4-hydroxy-2-phenyliminonaphthalen-1-one
PubChem CID135503633
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Name3-butanoyl-4-hydroxy-2-phenyliminonaphthalen-1-one
SMILESCCCC(=O)C1=C(O)c2ccccc2C(=O)/C1=N\c1ccccc1
InChIInChI=1S/C20H17NO3/c1-2-8-16(22)17-18(21-13-9-4-3-5-10-13)20(24)15-12-7-6-11-14(15)19(17)23/h3-7,9-12,23H,2,8H2,1H3/b21-18-
InChIKeyHSLGWMKQIOSJNP-UZYVYHOESA-N
XLogP4.29
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-3-hydroxyinden-1-one
CID 137036855
2-(C,N-diphenylcarbonimidoyl)-3-hydroxyinden-1-one
CID 135687056
4-hydroxy-10-phenyliminoanthracen-9-one
CID 136857426
ethyl 1-hydroxy-3-oxoindene-2-carboxylate
CID 54678237
3-hydroxy-2-[(1S)-3-oxo-1-phenylhexyl]inden-1-one
CID 6923032
1-hydroxy-3,4-dioxonaphthalene-2-carboxylic acid;iron
CID 175246431
1-phenylbutan-1-one
CID 10315
1-hydroxy-3-(4-methylphenyl)imino-N-phenylindene-2-carboxamide
CID 135879308
1-phenylbutan-1-one;hydrobromide
CID 139638507
2-[N-(3-acetylphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
CID 135470599
methanethiol;1-phenylbutan-1-one
CID 143799522
molecular hydrogen;1-phenylbutan-1-one
CID 142208814

Frequently Asked Questions

What is the IUPAC name of 3-butanoyl-4-hydroxy-2-phenyliminonaphthalen-1-one?
The IUPAC name of 3-butanoyl-4-hydroxy-2-phenyliminonaphthalen-1-one (CID 135503633) is 3-butanoyl-4-hydroxy-2-phenyliminonaphthalen-1-one.
What is the SMILES notation for 3-butanoyl-4-hydroxy-2-phenyliminonaphthalen-1-one?
The canonical SMILES for 3-butanoyl-4-hydroxy-2-phenyliminonaphthalen-1-one is CCCC(=O)C1=C(O)c2ccccc2C(=O)/C1=N\c1ccccc1.
What is the InChIKey of 3-butanoyl-4-hydroxy-2-phenyliminonaphthalen-1-one?
The InChIKey is HSLGWMKQIOSJNP-UZYVYHOESA-N. The full InChI is InChI=1S/C20H17NO3/c1-2-8-16(22)17-18(21-13-9-4-3-5-10-13)20(24)15-12-7-6-11-14(15)19(17)23/h3-7,9-12,23H,2,8H2,1H3/b21-18-.
What are the key properties of 3-butanoyl-4-hydroxy-2-phenyliminonaphthalen-1-one?
3-butanoyl-4-hydroxy-2-phenyliminonaphthalen-1-one has a molecular weight of 319.36 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butanoyl-4-hydroxy-2-phenyliminonaphthalen-1-one is sourced from PubChem (CID 135503633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).