3-[[[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)-1-phenylethylidene]amino]oxymethyl]benzonitrile

C27H26N2O2 — CID 2803550

IUPAC3-[[[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)-1-phenylethylidene]amino]oxymethyl]benzonitrile
SMILESCc1c(C)c(C)c(C(=O)C(=NOCc2cccc(C#N)c2)c2ccccc2)c(C)c1C
InChIInChI=1S/C27H26N2O2/c1-17-18(2)20(4)25(21(5)19(17)3)27(30)26(24-12-7-6-8-13-24)29-31-16-23-11-9-10-22(14-23)15-28/h6-14H,16H2,1-5H3
InChIKeyYHCTWLWSBMWKNC-UHFFFAOYSA-N
MW410.52 g/mol
LogP5.90
Rot. Bonds6

About 3-[[[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)-1-phenylethylidene]amino]oxymethyl]benzonitrile

3-[[[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)-1-phenylethylidene]amino]oxymethyl]benzonitrile (PubChem CID 2803550) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-[[[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)-1-phenylethylidene]amino]oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-[[[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)-1-phenylethylidene]amino]oxymethyl]benzonitrile
PubChem CID2803550
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC Name3-[[[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)-1-phenylethylidene]amino]oxymethyl]benzonitrile
SMILESCc1c(C)c(C)c(C(=O)C(=NOCc2cccc(C#N)c2)c2ccccc2)c(C)c1C
InChIInChI=1S/C27H26N2O2/c1-17-18(2)20(4)25(21(5)19(17)3)27(30)26(24-12-7-6-8-13-24)29-31-16-23-11-9-10-22(14-23)15-28/h6-14H,16H2,1-5H3
InChIKeyYHCTWLWSBMWKNC-UHFFFAOYSA-N
XLogP5.90
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzonitrile
CID 73433324
(3-cyanophenyl)methyl 2-benzoylbenzoate
CID 7764333
(3-cyanophenyl)methyl 2-phenylpropanoate
CID 175581307
N'-[(4-cyanophenyl)methoxy]benzenecarboximidamide
CID 2479295
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile
CID 46566994
(3-cyanophenyl)methyl 2-phenoxypropanoate
CID 24671771
3-[(3-cyanophenyl)methoxy]-4-methoxybenzoic acid
CID 24695620
N'-[(3-cyanophenyl)methyl]benzenecarboximidamide
CID 63175867
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028
3-[2-(3-phenoxyphenyl)acetyl]benzonitrile
CID 2824051
(3-cyanophenyl)methoxy-hydroxy-oxophosphanium
CID 175462274

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)-1-phenylethylidene]amino]oxymethyl]benzonitrile?
The IUPAC name of 3-[[[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)-1-phenylethylidene]amino]oxymethyl]benzonitrile (CID 2803550) is 3-[[[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)-1-phenylethylidene]amino]oxymethyl]benzonitrile.
What is the SMILES notation for 3-[[[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)-1-phenylethylidene]amino]oxymethyl]benzonitrile?
The canonical SMILES for 3-[[[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)-1-phenylethylidene]amino]oxymethyl]benzonitrile is Cc1c(C)c(C)c(C(=O)C(=NOCc2cccc(C#N)c2)c2ccccc2)c(C)c1C.
What is the InChIKey of 3-[[[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)-1-phenylethylidene]amino]oxymethyl]benzonitrile?
The InChIKey is YHCTWLWSBMWKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2/c1-17-18(2)20(4)25(21(5)19(17)3)27(30)26(24-12-7-6-8-13-24)29-31-16-23-11-9-10-22(14-23)15-28/h6-14H,16H2,1-5H3.
What are the key properties of 3-[[[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)-1-phenylethylidene]amino]oxymethyl]benzonitrile?
3-[[[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)-1-phenylethylidene]amino]oxymethyl]benzonitrile has a molecular weight of 410.52 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)-1-phenylethylidene]amino]oxymethyl]benzonitrile is sourced from PubChem (CID 2803550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).