2-imino-1-(4-phenylphenyl)hexane-1,3-dione

C18H17NO2 — CID 123907711

IUPAC2-imino-1-(4-phenylphenyl)hexane-1,3-dione
SMILES[H]/N=C(\C(=O)CCC)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H17NO2/c1-2-6-16(20)17(19)18(21)15-11-9-14(10-12-15)13-7-4-3-5-8-13/h3-5,7-12,19H,2,6H2,1H3/b19-17+
InChIKeyJEUGRMMFJOTFRF-HTXNQAPBSA-N
MW279.34 g/mol
LogP3.93
Rot. Bonds6

About 2-imino-1-(4-phenylphenyl)hexane-1,3-dione

2-imino-1-(4-phenylphenyl)hexane-1,3-dione (PubChem CID 123907711) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-imino-1-(4-phenylphenyl)hexane-1,3-dione.

Molecular Properties

Compound Name2-imino-1-(4-phenylphenyl)hexane-1,3-dione
PubChem CID123907711
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name2-imino-1-(4-phenylphenyl)hexane-1,3-dione
SMILES[H]/N=C(\C(=O)CCC)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H17NO2/c1-2-6-16(20)17(19)18(21)15-11-9-14(10-12-15)13-7-4-3-5-8-13/h3-5,7-12,19H,2,6H2,1H3/b19-17+
InChIKeyJEUGRMMFJOTFRF-HTXNQAPBSA-N
XLogP3.93
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethane;4-phenylbenzoic acid;propane
CID 156791718
1-(4-hydroxyphenyl)pentane-1,2-dione
CID 125478605
N-(heptan-4-ylideneamino)-4-phenylbenzamide
CID 5067120
ethane;4-phenylbenzenecarboximidamide
CID 91221015
N-butanimidoylbenzamide
CID 174644030
4-phenylphenol;propyl 4-hydroxybenzoate
CID 174901062
ethane;1-(4-phenylphenyl)ethanone
CID 123256888
1-phenylbutan-1-one
CID 10315
ethane;1-(2-hydroxyphenyl)ethanone;methane;bis(4-phenylbenzenecarboximidamide);propane
CID 160774903
N-butyl-4-phenylbenzamide
CID 3637649
2-(dipropylamino)-1-(4-phenylphenyl)ethanone
CID 82051052
N-[(E)-heptan-2-ylideneamino]-4-phenylbenzamide
CID 54784798

Frequently Asked Questions

What is the IUPAC name of 2-imino-1-(4-phenylphenyl)hexane-1,3-dione?
The IUPAC name of 2-imino-1-(4-phenylphenyl)hexane-1,3-dione (CID 123907711) is 2-imino-1-(4-phenylphenyl)hexane-1,3-dione.
What is the SMILES notation for 2-imino-1-(4-phenylphenyl)hexane-1,3-dione?
The canonical SMILES for 2-imino-1-(4-phenylphenyl)hexane-1,3-dione is [H]/N=C(\C(=O)CCC)C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-imino-1-(4-phenylphenyl)hexane-1,3-dione?
The InChIKey is JEUGRMMFJOTFRF-HTXNQAPBSA-N. The full InChI is InChI=1S/C18H17NO2/c1-2-6-16(20)17(19)18(21)15-11-9-14(10-12-15)13-7-4-3-5-8-13/h3-5,7-12,19H,2,6H2,1H3/b19-17+.
What are the key properties of 2-imino-1-(4-phenylphenyl)hexane-1,3-dione?
2-imino-1-(4-phenylphenyl)hexane-1,3-dione has a molecular weight of 279.34 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-1-(4-phenylphenyl)hexane-1,3-dione is sourced from PubChem (CID 123907711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).