1-[2-[(E)-N-hydroxy-C-(4-methylphenyl)carbonimidoyl]phenyl]-3-phenylpropane-1,3-dione

C23H19NO3 — CID 11783265

IUPAC1-[2-[(E)-N-hydroxy-C-(4-methylphenyl)carbonimidoyl]phenyl]-3-phenylpropane-1,3-dione
SMILESCc1ccc(/C(=N\O)c2ccccc2C(=O)CC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H19NO3/c1-16-11-13-18(14-12-16)23(24-27)20-10-6-5-9-19(20)22(26)15-21(25)17-7-3-2-4-8-17/h2-14,27H,15H2,1H3/b24-23+
InChIKeyWFKKDZJHFHIJNU-WCWDXBQESA-N
MW357.41 g/mol
LogP4.68
Rot. Bonds6

About 1-[2-[(E)-N-hydroxy-C-(4-methylphenyl)carbonimidoyl]phenyl]-3-phenylpropane-1,3-dione

1-[2-[(E)-N-hydroxy-C-(4-methylphenyl)carbonimidoyl]phenyl]-3-phenylpropane-1,3-dione (PubChem CID 11783265) has the molecular formula C23H19NO3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-[2-[(E)-N-hydroxy-C-(4-methylphenyl)carbonimidoyl]phenyl]-3-phenylpropane-1,3-dione.

Molecular Properties

Compound Name1-[2-[(E)-N-hydroxy-C-(4-methylphenyl)carbonimidoyl]phenyl]-3-phenylpropane-1,3-dione
PubChem CID11783265
Molecular FormulaC23H19NO3
Molecular Weight357.41 g/mol
Exact Mass357.14
IUPAC Name1-[2-[(E)-N-hydroxy-C-(4-methylphenyl)carbonimidoyl]phenyl]-3-phenylpropane-1,3-dione
SMILESCc1ccc(/C(=N\O)c2ccccc2C(=O)CC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H19NO3/c1-16-11-13-18(14-12-16)23(24-27)20-10-6-5-9-19(20)22(26)15-21(25)17-7-3-2-4-8-17/h2-14,27H,15H2,1H3/b24-23+
InChIKeyWFKKDZJHFHIJNU-WCWDXBQESA-N
XLogP4.68
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-[(4-methylphenyl)-phenylmethylidene]hydroxylamine
CID 6303063
(NE)-N-[(2-methylphenyl)-phenylmethylidene]hydroxylamine
CID 12003652
4,4-difluoro-1-(4-methylphenyl)-3-phenylbut-3-en-1-one
CID 132577802
1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-3-(2-hydroxyphenyl)propane-1,3-dione
CID 10354535
N-[[2-[[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]amino]phenyl]-phenylmethylidene]hydroxylamine
CID 5188418
2-(2-benzoylanilino)-1-(4-methylphenyl)ethanone
CID 110825945
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
(NE)-N-[(2-methoxyphenyl)-phenylmethylidene]hydroxylamine
CID 14927109
3-benzylimino-1-(4-methylphenyl)butan-1-one
CID 7307989
1-(1-hydroxynaphthalen-2-yl)-3-(4-methylphenyl)propane-1,3-dione
CID 939829
benzoic acid;4-methylbenzoic acid
CID 71272637

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-N-hydroxy-C-(4-methylphenyl)carbonimidoyl]phenyl]-3-phenylpropane-1,3-dione?
The IUPAC name of 1-[2-[(E)-N-hydroxy-C-(4-methylphenyl)carbonimidoyl]phenyl]-3-phenylpropane-1,3-dione (CID 11783265) is 1-[2-[(E)-N-hydroxy-C-(4-methylphenyl)carbonimidoyl]phenyl]-3-phenylpropane-1,3-dione.
What is the SMILES notation for 1-[2-[(E)-N-hydroxy-C-(4-methylphenyl)carbonimidoyl]phenyl]-3-phenylpropane-1,3-dione?
The canonical SMILES for 1-[2-[(E)-N-hydroxy-C-(4-methylphenyl)carbonimidoyl]phenyl]-3-phenylpropane-1,3-dione is Cc1ccc(/C(=N\O)c2ccccc2C(=O)CC(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[2-[(E)-N-hydroxy-C-(4-methylphenyl)carbonimidoyl]phenyl]-3-phenylpropane-1,3-dione?
The InChIKey is WFKKDZJHFHIJNU-WCWDXBQESA-N. The full InChI is InChI=1S/C23H19NO3/c1-16-11-13-18(14-12-16)23(24-27)20-10-6-5-9-19(20)22(26)15-21(25)17-7-3-2-4-8-17/h2-14,27H,15H2,1H3/b24-23+.
What are the key properties of 1-[2-[(E)-N-hydroxy-C-(4-methylphenyl)carbonimidoyl]phenyl]-3-phenylpropane-1,3-dione?
1-[2-[(E)-N-hydroxy-C-(4-methylphenyl)carbonimidoyl]phenyl]-3-phenylpropane-1,3-dione has a molecular weight of 357.41 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-N-hydroxy-C-(4-methylphenyl)carbonimidoyl]phenyl]-3-phenylpropane-1,3-dione is sourced from PubChem (CID 11783265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).