2-(4-phenylbutylimino)naphthalene-1,4-dione

C20H19NO2 — CID 7157452

IUPAC2-(4-phenylbutylimino)naphthalene-1,4-dione
SMILESO=C1C/C(=N\CCCCc2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C20H19NO2/c22-19-14-18(20(23)17-12-5-4-11-16(17)19)21-13-7-6-10-15-8-2-1-3-9-15/h1-5,8-9,11-12H,6-7,10,13-14H2/b21-18+
InChIKeyGQEAFQYNGYZGJX-DYTRJAOYSA-N
MW305.38 g/mol
LogP3.92
Rot. Bonds5

About 2-(4-phenylbutylimino)naphthalene-1,4-dione

2-(4-phenylbutylimino)naphthalene-1,4-dione (PubChem CID 7157452) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-(4-phenylbutylimino)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(4-phenylbutylimino)naphthalene-1,4-dione
PubChem CID7157452
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name2-(4-phenylbutylimino)naphthalene-1,4-dione
SMILESO=C1C/C(=N\CCCCc2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C20H19NO2/c22-19-14-18(20(23)17-12-5-4-11-16(17)19)21-13-7-6-10-15-8-2-1-3-9-15/h1-5,8-9,11-12H,6-7,10,13-14H2/b21-18+
InChIKeyGQEAFQYNGYZGJX-DYTRJAOYSA-N
XLogP3.92
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(1,4-dioxonaphthalen-2-ylidene)amino]ethyl]-N-hydroxypyridin-4-amine oxide
CID 163136048
4-nitrosobutylbenzene;hydrochloride
CID 175082883
4-phenylbutylbenzene
CID 141301927
hafnium;4-phenylbutylbenzene
CID 175889972
methane;4-phenylbutylbenzene
CID 173386802
(2E)-2-[(4E)-4-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,4-dihydroxybutylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
CID 135759638
2-(4-phenylbutyl)isoindole-1,3-dione
CID 10468831
cobalt;bis(naphthalene-1,2,4-trione)
CID 70554472
4-(4-phenylbutylsulfonyl)butylbenzene
CID 70468291
1,9-diphenylnonan-5-one
CID 23467830
5-(3-phenylpropoxy)-2,3-dihydroinden-1-one
CID 104986122
1-methyl-5-(2-phenylethylimino)-7,8-dihydro-6H-quinolin-2-one
CID 10468884

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylbutylimino)naphthalene-1,4-dione?
The IUPAC name of 2-(4-phenylbutylimino)naphthalene-1,4-dione (CID 7157452) is 2-(4-phenylbutylimino)naphthalene-1,4-dione.
What is the SMILES notation for 2-(4-phenylbutylimino)naphthalene-1,4-dione?
The canonical SMILES for 2-(4-phenylbutylimino)naphthalene-1,4-dione is O=C1C/C(=N\CCCCc2ccccc2)C(=O)c2ccccc21.
What is the InChIKey of 2-(4-phenylbutylimino)naphthalene-1,4-dione?
The InChIKey is GQEAFQYNGYZGJX-DYTRJAOYSA-N. The full InChI is InChI=1S/C20H19NO2/c22-19-14-18(20(23)17-12-5-4-11-16(17)19)21-13-7-6-10-15-8-2-1-3-9-15/h1-5,8-9,11-12H,6-7,10,13-14H2/b21-18+.
What are the key properties of 2-(4-phenylbutylimino)naphthalene-1,4-dione?
2-(4-phenylbutylimino)naphthalene-1,4-dione has a molecular weight of 305.38 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylbutylimino)naphthalene-1,4-dione is sourced from PubChem (CID 7157452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).