(E)-2-cyano-3-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]prop-2-enoic acid

C29H22N2O2 — CID 102501665

IUPAC(E)-2-cyano-3-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]prop-2-enoic acid
SMILESCc1cccc(N(c2ccccc2)c2ccc(-c3ccc(/C=C(\C#N)C(=O)O)cc3)cc2)c1
InChIInChI=1S/C29H22N2O2/c1-21-6-5-9-28(18-21)31(26-7-3-2-4-8-26)27-16-14-24(15-17-27)23-12-10-22(11-13-23)19-25(20-30)29(32)33/h2-19H,1H3,(H,32,33)/b25-19+
InChIKeyQIIDUNWACSDXNJ-NCELDCMTSA-N
MW430.51 g/mol
LogP7.12
Rot. Bonds6

About (E)-2-cyano-3-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]prop-2-enoic acid

(E)-2-cyano-3-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]prop-2-enoic acid (PubChem CID 102501665) has the molecular formula C29H22N2O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]prop-2-enoic acid
PubChem CID102501665
Molecular FormulaC29H22N2O2
Molecular Weight430.51 g/mol
Exact Mass430.17
IUPAC Name(E)-2-cyano-3-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]prop-2-enoic acid
SMILESCc1cccc(N(c2ccccc2)c2ccc(-c3ccc(/C=C(\C#N)C(=O)O)cc3)cc2)c1
InChIInChI=1S/C29H22N2O2/c1-21-6-5-9-28(18-21)31(26-7-3-2-4-8-26)27-16-14-24(15-17-27)23-12-10-22(11-13-23)19-25(20-30)29(32)33/h2-19H,1H3,(H,32,33)/b25-19+
InChIKeyQIIDUNWACSDXNJ-NCELDCMTSA-N
XLogP7.12
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-[4-[2-[4-[N-(3,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]anilino]phenyl]ethenyl]phenyl]prop-2-enoic acid
CID 123460665
(Z)-3-[4-[4-[4-[4-[(E)-2-carboxy-2-cyanoethenyl]-N-(3-methylphenyl)anilino]-N-[4-[4-[(Z)-2-carboxy-2-cyanoethenyl]-N-(3-methylphenyl)anilino]-4-methylcyclohexa-1,5-dien-1-yl]anilino]-N-(3-methylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 163947323
(E)-3-[4-(N-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]anilino)phenyl]anilino)phenyl]-2-cyanoprop-2-enoic acid
CID 59765902
3-methyl-N-(3-methylphenyl)-N-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]aniline
CID 89068114
3-methyl-N-(3-methylphenyl)-N-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]aniline
CID 90810762
(Z)-2-cyano-3-[4-[4-(dimethylamino)-6-[4-(N-phenylanilino)phenyl]-1,3,5-triazin-2-yl]phenyl]prop-2-enoic acid
CID 177430932
3-methyl-N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]-N-[4-[4-(N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 58711214
3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-[4-[N-(3-methylphenyl)-4-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino]phenyl]phenyl]-N-phenylaniline
CID 100923468
(Z)-2-cyano-3-[4-[N-(2,4-dimethylphenyl)-4-[(Z)-2-(4-methylphenyl)-2-phenylethenyl]anilino]phenyl]prop-2-enoic acid
CID 173467144
3-methyl-N-(4-methylphenyl)-N-[4-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]phenyl]aniline
CID 89068068
3-methyl-N-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 91343059
3-methyl-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline
CID 21349180

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]prop-2-enoic acid (CID 102501665) is (E)-2-cyano-3-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]prop-2-enoic acid is Cc1cccc(N(c2ccccc2)c2ccc(-c3ccc(/C=C(\C#N)C(=O)O)cc3)cc2)c1.
What is the InChIKey of (E)-2-cyano-3-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]prop-2-enoic acid?
The InChIKey is QIIDUNWACSDXNJ-NCELDCMTSA-N. The full InChI is InChI=1S/C29H22N2O2/c1-21-6-5-9-28(18-21)31(26-7-3-2-4-8-26)27-16-14-24(15-17-27)23-12-10-22(11-13-23)19-25(20-30)29(32)33/h2-19H,1H3,(H,32,33)/b25-19+.
What are the key properties of (E)-2-cyano-3-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]prop-2-enoic acid?
(E)-2-cyano-3-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]prop-2-enoic acid has a molecular weight of 430.51 g/mol, XLogP of 7.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 102501665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).