3-[[(3Z)-5-methyl-2-oxohexa-3,5-dien-3-yl]amino]benzonitrile;(3-methylphenyl)-phenylmethanol

C28H28N2O2 — CID 144917091

IUPAC3-[[(3Z)-5-methyl-2-oxohexa-3,5-dien-3-yl]amino]benzonitrile;(3-methylphenyl)-phenylmethanol
SMILESC=C(C)/C=C(\Nc1cccc(C#N)c1)C(C)=O.Cc1cccc(C(O)c2ccccc2)c1
InChIInChI=1S/C14H14N2O.C14H14O/c1-10(2)7-14(11(3)17)16-13-6-4-5-12(8-13)9-15;1-11-6-5-9-13(10-11)14(15)12-7-3-2-4-8-12/h4-8,16H,1H2,2-3H3;2-10,14-15H,1H3/b14-7-;
InChIKeyMPFDGBYGMQBEGI-KIUKIJHYSA-N
MW424.54 g/mol
LogP6.10
Rot. Bonds6

About 3-[[(3Z)-5-methyl-2-oxohexa-3,5-dien-3-yl]amino]benzonitrile;(3-methylphenyl)-phenylmethanol

3-[[(3Z)-5-methyl-2-oxohexa-3,5-dien-3-yl]amino]benzonitrile;(3-methylphenyl)-phenylmethanol (PubChem CID 144917091) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is 3-[[(3Z)-5-methyl-2-oxohexa-3,5-dien-3-yl]amino]benzonitrile;(3-methylphenyl)-phenylmethanol.

Molecular Properties

Compound Name3-[[(3Z)-5-methyl-2-oxohexa-3,5-dien-3-yl]amino]benzonitrile;(3-methylphenyl)-phenylmethanol
PubChem CID144917091
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name3-[[(3Z)-5-methyl-2-oxohexa-3,5-dien-3-yl]amino]benzonitrile;(3-methylphenyl)-phenylmethanol
SMILESC=C(C)/C=C(\Nc1cccc(C#N)c1)C(C)=O.Cc1cccc(C(O)c2ccccc2)c1
InChIInChI=1S/C14H14N2O.C14H14O/c1-10(2)7-14(11(3)17)16-13-6-4-5-12(8-13)9-15;1-11-6-5-9-13(10-11)14(15)12-7-3-2-4-8-12/h4-8,16H,1H2,2-3H3;2-10,14-15H,1H3/b14-7-;
InChIKeyMPFDGBYGMQBEGI-KIUKIJHYSA-N
XLogP6.10
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[[(3Z)-5-methyl-2-oxohexa-3,5-dien-3-yl]amino]benzonitrile;(3-methylphenyl)-phenylmethanol with MolForge

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Related Compounds

3-[hydroxy(phenyl)methyl]benzonitrile
CID 19003636
(2Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienoic acid
CID 144916604
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882769
N-(3-cyanophenyl)-2-[methyl-[(1S)-1-phenylethyl]amino]acetamide
CID 41047179
1-N-(3-cyanophenyl)-2-N-(3-methylphenyl)cyclopropane-1,2-dicarboxamide
CID 109141101
1-(3-cyanophenyl)-3-[4-(1-phenylethylamino)phenyl]urea
CID 60563611
N-(3-cyanophenyl)but-2-enamide
CID 72539251
4-amino-2-(3-cyanophenyl)imino-5,5,5-trifluoro-N-[3-[hydroxy(phenyl)methyl]phenyl]pent-3-enamide
CID 162594976
N,N'-bis(3-cyanophenyl)-2,2-dimethylpropanediamide
CID 108970159
(2Z,4Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)hexa-2,4-dienoic acid
CID 144916501
2-(N-acetyl-2,4-dimethylanilino)-N-(3-cyanophenyl)acetamide
CID 113168034
(Z)-4-(3-cyanoanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 63267169

Frequently Asked Questions

What is the IUPAC name of 3-[[(3Z)-5-methyl-2-oxohexa-3,5-dien-3-yl]amino]benzonitrile;(3-methylphenyl)-phenylmethanol?
The IUPAC name of 3-[[(3Z)-5-methyl-2-oxohexa-3,5-dien-3-yl]amino]benzonitrile;(3-methylphenyl)-phenylmethanol (CID 144917091) is 3-[[(3Z)-5-methyl-2-oxohexa-3,5-dien-3-yl]amino]benzonitrile;(3-methylphenyl)-phenylmethanol.
What is the SMILES notation for 3-[[(3Z)-5-methyl-2-oxohexa-3,5-dien-3-yl]amino]benzonitrile;(3-methylphenyl)-phenylmethanol?
The canonical SMILES for 3-[[(3Z)-5-methyl-2-oxohexa-3,5-dien-3-yl]amino]benzonitrile;(3-methylphenyl)-phenylmethanol is C=C(C)/C=C(\Nc1cccc(C#N)c1)C(C)=O.Cc1cccc(C(O)c2ccccc2)c1.
What is the InChIKey of 3-[[(3Z)-5-methyl-2-oxohexa-3,5-dien-3-yl]amino]benzonitrile;(3-methylphenyl)-phenylmethanol?
The InChIKey is MPFDGBYGMQBEGI-KIUKIJHYSA-N. The full InChI is InChI=1S/C14H14N2O.C14H14O/c1-10(2)7-14(11(3)17)16-13-6-4-5-12(8-13)9-15;1-11-6-5-9-13(10-11)14(15)12-7-3-2-4-8-12/h4-8,16H,1H2,2-3H3;2-10,14-15H,1H3/b14-7-;.
What are the key properties of 3-[[(3Z)-5-methyl-2-oxohexa-3,5-dien-3-yl]amino]benzonitrile;(3-methylphenyl)-phenylmethanol?
3-[[(3Z)-5-methyl-2-oxohexa-3,5-dien-3-yl]amino]benzonitrile;(3-methylphenyl)-phenylmethanol has a molecular weight of 424.54 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3Z)-5-methyl-2-oxohexa-3,5-dien-3-yl]amino]benzonitrile;(3-methylphenyl)-phenylmethanol is sourced from PubChem (CID 144917091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).