(2Z,4E)-2-isocyano-5-[4-(N-phenylanilino)phenyl]penta-2,4-dienoic acid

C24H18N2O2 — CID 58675785

IUPAC(2Z,4E)-2-isocyano-5-[4-(N-phenylanilino)phenyl]penta-2,4-dienoic acid
SMILES[C-]#[N+]/C(=C\C=C\c1ccc(N(c2ccccc2)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C24H18N2O2/c1-25-23(24(27)28)14-8-9-19-15-17-22(18-16-19)26(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-18H,(H,27,28)/b9-8+,23-14-
InChIKeyQHRUYUYRJWYVAU-IKBJVLILSA-N
MW366.42 g/mol
LogP6.06
Rot. Bonds6

About (2Z,4E)-2-isocyano-5-[4-(N-phenylanilino)phenyl]penta-2,4-dienoic acid

(2Z,4E)-2-isocyano-5-[4-(N-phenylanilino)phenyl]penta-2,4-dienoic acid (PubChem CID 58675785) has the molecular formula C24H18N2O2 and a molecular weight of 366.42 g/mol. Its IUPAC name is (2Z,4E)-2-isocyano-5-[4-(N-phenylanilino)phenyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-2-isocyano-5-[4-(N-phenylanilino)phenyl]penta-2,4-dienoic acid
PubChem CID58675785
Molecular FormulaC24H18N2O2
Molecular Weight366.42 g/mol
Exact Mass366.14
IUPAC Name(2Z,4E)-2-isocyano-5-[4-(N-phenylanilino)phenyl]penta-2,4-dienoic acid
SMILES[C-]#[N+]/C(=C\C=C\c1ccc(N(c2ccccc2)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C24H18N2O2/c1-25-23(24(27)28)14-8-9-19-15-17-22(18-16-19)26(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-18H,(H,27,28)/b9-8+,23-14-
InChIKeyQHRUYUYRJWYVAU-IKBJVLILSA-N
XLogP6.06
TPSA44.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.42
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z,4E)-2-isocyano-5-[4-[4-(4-octan-2-ylphenyl)-N-[4-(4-octan-2-ylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid
CID 58660268
4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N-phenylaniline
CID 23371223
(E)-3-[4-(N-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]anilino)phenyl]anilino)phenyl]-2-cyanoprop-2-enoic acid
CID 59765902
4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]-N-[4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]phenyl]aniline;4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]-N,N-bis[4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]phenyl]aniline
CID 159424729
3-[4-[2-[4-[4-[2-[4-(2-carboxy-2-isocyanoethenyl)phenyl]ethenyl]-N-[4-[2-[4-(diethylamino)phenyl]ethenyl]phenyl]anilino]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid
CID 76636393
(2Z,4E)-7,7-bis[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]-2-isocyanohepta-2,4,6-trienoic acid
CID 58660273
(Z)-2-isocyano-3-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)-N-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino]phenyl]prop-2-enoic acid
CID 58660323
N,N-diphenyl-4-[(1E,3E)-4-phenylpenta-1,3-dienyl]aniline
CID 23547422
1-N,1-N,4-N-triphenyl-4-N-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]benzene-1,4-diamine
CID 66641192
N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]aniline
CID 177478696
N,N-diphenyl-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]aniline
CID 139195314
3-[4-(N-[4-(2-carboxyethenyl)phenyl]anilino)phenyl]prop-2-enoic acid
CID 123784938

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-isocyano-5-[4-(N-phenylanilino)phenyl]penta-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-2-isocyano-5-[4-(N-phenylanilino)phenyl]penta-2,4-dienoic acid (CID 58675785) is (2Z,4E)-2-isocyano-5-[4-(N-phenylanilino)phenyl]penta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-2-isocyano-5-[4-(N-phenylanilino)phenyl]penta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-2-isocyano-5-[4-(N-phenylanilino)phenyl]penta-2,4-dienoic acid is [C-]#[N+]/C(=C\C=C\c1ccc(N(c2ccccc2)c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2Z,4E)-2-isocyano-5-[4-(N-phenylanilino)phenyl]penta-2,4-dienoic acid?
The InChIKey is QHRUYUYRJWYVAU-IKBJVLILSA-N. The full InChI is InChI=1S/C24H18N2O2/c1-25-23(24(27)28)14-8-9-19-15-17-22(18-16-19)26(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-18H,(H,27,28)/b9-8+,23-14-.
What are the key properties of (2Z,4E)-2-isocyano-5-[4-(N-phenylanilino)phenyl]penta-2,4-dienoic acid?
(2Z,4E)-2-isocyano-5-[4-(N-phenylanilino)phenyl]penta-2,4-dienoic acid has a molecular weight of 366.42 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-isocyano-5-[4-(N-phenylanilino)phenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 58675785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).