3-[(E)-2-cyanoethenyl]-N-[(4-methylphenyl)methyl]-5-(4-phenoxyphenyl)benzamide

C30H24N2O2 — CID 170766386

IUPAC3-[(E)-2-cyanoethenyl]-N-[(4-methylphenyl)methyl]-5-(4-phenoxyphenyl)benzamide
SMILESCc1ccc(CNC(=O)c2cc(/C=C/C#N)cc(-c3ccc(Oc4ccccc4)cc3)c2)cc1
InChIInChI=1S/C30H24N2O2/c1-22-9-11-23(12-10-22)21-32-30(33)27-19-24(6-5-17-31)18-26(20-27)25-13-15-29(16-14-25)34-28-7-3-2-4-8-28/h2-16,18-20H,21H2,1H3,(H,32,33)/b6-5+
InChIKeyOWAWSYFTNBMFOX-AATRIKPKSA-N
MW444.53 g/mol
LogP6.92
Rot. Bonds7

About 3-[(E)-2-cyanoethenyl]-N-[(4-methylphenyl)methyl]-5-(4-phenoxyphenyl)benzamide

3-[(E)-2-cyanoethenyl]-N-[(4-methylphenyl)methyl]-5-(4-phenoxyphenyl)benzamide (PubChem CID 170766386) has the molecular formula C30H24N2O2 and a molecular weight of 444.53 g/mol. Its IUPAC name is 3-[(E)-2-cyanoethenyl]-N-[(4-methylphenyl)methyl]-5-(4-phenoxyphenyl)benzamide.

Molecular Properties

Compound Name3-[(E)-2-cyanoethenyl]-N-[(4-methylphenyl)methyl]-5-(4-phenoxyphenyl)benzamide
PubChem CID170766386
Molecular FormulaC30H24N2O2
Molecular Weight444.53 g/mol
Exact Mass444.18
IUPAC Name3-[(E)-2-cyanoethenyl]-N-[(4-methylphenyl)methyl]-5-(4-phenoxyphenyl)benzamide
SMILESCc1ccc(CNC(=O)c2cc(/C=C/C#N)cc(-c3ccc(Oc4ccccc4)cc3)c2)cc1
InChIInChI=1S/C30H24N2O2/c1-22-9-11-23(12-10-22)21-32-30(33)27-19-24(6-5-17-31)18-26(20-27)25-13-15-29(16-14-25)34-28-7-3-2-4-8-28/h2-16,18-20H,21H2,1H3,(H,32,33)/b6-5+
InChIKeyOWAWSYFTNBMFOX-AATRIKPKSA-N
XLogP6.92
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoate
CID 170766347
(E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid
CID 170766335
ethane;(E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid
CID 170790898
(E)-3-[3-(4-cyanophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 170766319
N-[(4-methylphenyl)methyl]-4-phenylbenzamide
CID 1228171
2-cyano-N-[[4-(4-phenylphenoxy)phenyl]methyl]acetamide
CID 20985387
3,5-dimethoxy-N-[(4-methylphenyl)methyl]benzamide
CID 835462
N-benzyl-4-[4-(benzylcarbamoyl)phenoxy]benzamide
CID 2223099
methyl (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]prop-2-enoate
CID 170766375
2-oxo-N-[(4-phenoxyphenyl)methyl]acetamide
CID 115166211
N-benzyl-2-(4-phenoxyphenyl)-3H-benzimidazole-5-carboxamide
CID 71717004
N-[(4-methylphenyl)methyl]-3-(6-phenylpyrimidin-4-yl)oxybenzamide
CID 53021388

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-cyanoethenyl]-N-[(4-methylphenyl)methyl]-5-(4-phenoxyphenyl)benzamide?
The IUPAC name of 3-[(E)-2-cyanoethenyl]-N-[(4-methylphenyl)methyl]-5-(4-phenoxyphenyl)benzamide (CID 170766386) is 3-[(E)-2-cyanoethenyl]-N-[(4-methylphenyl)methyl]-5-(4-phenoxyphenyl)benzamide.
What is the SMILES notation for 3-[(E)-2-cyanoethenyl]-N-[(4-methylphenyl)methyl]-5-(4-phenoxyphenyl)benzamide?
The canonical SMILES for 3-[(E)-2-cyanoethenyl]-N-[(4-methylphenyl)methyl]-5-(4-phenoxyphenyl)benzamide is Cc1ccc(CNC(=O)c2cc(/C=C/C#N)cc(-c3ccc(Oc4ccccc4)cc3)c2)cc1.
What is the InChIKey of 3-[(E)-2-cyanoethenyl]-N-[(4-methylphenyl)methyl]-5-(4-phenoxyphenyl)benzamide?
The InChIKey is OWAWSYFTNBMFOX-AATRIKPKSA-N. The full InChI is InChI=1S/C30H24N2O2/c1-22-9-11-23(12-10-22)21-32-30(33)27-19-24(6-5-17-31)18-26(20-27)25-13-15-29(16-14-25)34-28-7-3-2-4-8-28/h2-16,18-20H,21H2,1H3,(H,32,33)/b6-5+.
What are the key properties of 3-[(E)-2-cyanoethenyl]-N-[(4-methylphenyl)methyl]-5-(4-phenoxyphenyl)benzamide?
3-[(E)-2-cyanoethenyl]-N-[(4-methylphenyl)methyl]-5-(4-phenoxyphenyl)benzamide has a molecular weight of 444.53 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-cyanoethenyl]-N-[(4-methylphenyl)methyl]-5-(4-phenoxyphenyl)benzamide is sourced from PubChem (CID 170766386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).