(Z)-2-(1-formyl-4-phenylcyclohexa-2,4-dien-1-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile

C36H30N2O — CID 175268131

IUPAC(Z)-2-(1-formyl-4-phenylcyclohexa-2,4-dien-1-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(/C=C(\C#N)C3(C=O)C=CC(c4ccccc4)=CC3)cc2)cc1
InChIInChI=1S/C36H30N2O/c1-27-8-14-33(15-9-27)38(34-16-10-28(2)11-17-34)35-18-12-29(13-19-35)24-32(25-37)36(26-39)22-20-31(21-23-36)30-6-4-3-5-7-30/h3-22,24,26H,23H2,1-2H3/b32-24+
InChIKeyNQLMSYQCWJVXAL-FEZSWGLMSA-N
MW506.65 g/mol
LogP8.91
Rot. Bonds7

About (Z)-2-(1-formyl-4-phenylcyclohexa-2,4-dien-1-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile

(Z)-2-(1-formyl-4-phenylcyclohexa-2,4-dien-1-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile (PubChem CID 175268131) has the molecular formula C36H30N2O and a molecular weight of 506.65 g/mol. Its IUPAC name is (Z)-2-(1-formyl-4-phenylcyclohexa-2,4-dien-1-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1-formyl-4-phenylcyclohexa-2,4-dien-1-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile
PubChem CID175268131
Molecular FormulaC36H30N2O
Molecular Weight506.65 g/mol
Exact Mass506.24
IUPAC Name(Z)-2-(1-formyl-4-phenylcyclohexa-2,4-dien-1-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(/C=C(\C#N)C3(C=O)C=CC(c4ccccc4)=CC3)cc2)cc1
InChIInChI=1S/C36H30N2O/c1-27-8-14-33(15-9-27)38(34-16-10-28(2)11-17-34)35-18-12-29(13-19-35)24-32(25-37)36(26-39)22-20-31(21-23-36)30-6-4-3-5-7-30/h3-22,24,26H,23H2,1-2H3/b32-24+
InChIKeyNQLMSYQCWJVXAL-FEZSWGLMSA-N
XLogP8.91
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1-formyl-4-phenylcyclohexa-2,4-dien-1-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-2-(1-formyl-4-phenylcyclohexa-2,4-dien-1-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile (CID 175268131) is (Z)-2-(1-formyl-4-phenylcyclohexa-2,4-dien-1-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1-formyl-4-phenylcyclohexa-2,4-dien-1-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1-formyl-4-phenylcyclohexa-2,4-dien-1-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile is Cc1ccc(N(c2ccc(C)cc2)c2ccc(/C=C(\C#N)C3(C=O)C=CC(c4ccccc4)=CC3)cc2)cc1.
What is the InChIKey of (Z)-2-(1-formyl-4-phenylcyclohexa-2,4-dien-1-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile?
The InChIKey is NQLMSYQCWJVXAL-FEZSWGLMSA-N. The full InChI is InChI=1S/C36H30N2O/c1-27-8-14-33(15-9-27)38(34-16-10-28(2)11-17-34)35-18-12-29(13-19-35)24-32(25-37)36(26-39)22-20-31(21-23-36)30-6-4-3-5-7-30/h3-22,24,26H,23H2,1-2H3/b32-24+.
What are the key properties of (Z)-2-(1-formyl-4-phenylcyclohexa-2,4-dien-1-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile?
(Z)-2-(1-formyl-4-phenylcyclohexa-2,4-dien-1-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile has a molecular weight of 506.65 g/mol, XLogP of 8.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1-formyl-4-phenylcyclohexa-2,4-dien-1-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile is sourced from PubChem (CID 175268131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).