(Z)-3-[4-[N-[4-[(E)-2-carboxy-2-cyanoethenyl]phenyl]-4-(2-isocyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid

C29H18N4O4 — CID 88944894

IUPAC(Z)-3-[4-[N-[4-[(E)-2-carboxy-2-cyanoethenyl]phenyl]-4-(2-isocyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
SMILES[C-]#[N+]C=Cc1ccc(N(c2ccc(/C=C(/C#N)C(=O)O)cc2)c2ccc(/C=C(\C#N)C(=O)O)cc2)cc1
InChIInChI=1S/C29H18N4O4/c1-32-15-14-20-2-8-25(9-3-20)33(26-10-4-21(5-11-26)16-23(18-30)28(34)35)27-12-6-22(7-13-27)17-24(19-31)29(36)37/h2-17H,(H,34,35)(H,36,37)/b15-14?,23-16-,24-17+
InChIKeyUTGPNONLMNBYTO-MVCXMCPPSA-N
MW486.49 g/mol
LogP6.03
Rot. Bonds8

About (Z)-3-[4-[N-[4-[(E)-2-carboxy-2-cyanoethenyl]phenyl]-4-(2-isocyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid

(Z)-3-[4-[N-[4-[(E)-2-carboxy-2-cyanoethenyl]phenyl]-4-(2-isocyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid (PubChem CID 88944894) has the molecular formula C29H18N4O4 and a molecular weight of 486.49 g/mol. Its IUPAC name is (Z)-3-[4-[N-[4-[(E)-2-carboxy-2-cyanoethenyl]phenyl]-4-(2-isocyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-[N-[4-[(E)-2-carboxy-2-cyanoethenyl]phenyl]-4-(2-isocyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
PubChem CID88944894
Molecular FormulaC29H18N4O4
Molecular Weight486.49 g/mol
Exact Mass486.13
IUPAC Name(Z)-3-[4-[N-[4-[(E)-2-carboxy-2-cyanoethenyl]phenyl]-4-(2-isocyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
SMILES[C-]#[N+]C=Cc1ccc(N(c2ccc(/C=C(/C#N)C(=O)O)cc2)c2ccc(/C=C(\C#N)C(=O)O)cc2)cc1
InChIInChI=1S/C29H18N4O4/c1-32-15-14-20-2-8-25(9-3-20)33(26-10-4-21(5-11-26)16-23(18-30)28(34)35)27-12-6-22(7-13-27)17-24(19-31)29(36)37/h2-17H,(H,34,35)(H,36,37)/b15-14?,23-16-,24-17+
InChIKeyUTGPNONLMNBYTO-MVCXMCPPSA-N
XLogP6.03
TPSA129.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(E)-2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid
CID 102261433
(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-[4-[4-[4-[4-[(Z)-2-carboxy-2-isocyanoethenyl]-N-[4-(4-phenylphenoxy)phenyl]anilino]phenyl]-N-[4-(4-phenylphenoxy)phenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 123648564
3-[4-[4-(2-carboxy-2-cyanoethenyl)-N-(2,4,5-trimethylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 123205549
(E)-3-[4-[N-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-4-[(E)-2-carboxy-2-isocyanoethenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 59765904
(E)-2-cyano-3-[2-phenyl-4-[(Z)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]prop-2-enoic acid
CID 177431049
(Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-pyren-2-ylanilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid
CID 59449275
(E)-2-cyano-3-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]prop-2-enoic acid
CID 102501665
(E)-3-[4-(N-[4-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]-4-dodecylanilino)phenyl]phenyl]-4-dodecylanilino)phenyl]-2-cyanoprop-2-enoic acid
CID 59858655
3-[4-[bis(prop-2-enyl)amino]phenyl]-2-cyanoprop-2-enoic acid
CID 78145372
(E)-3-[4-[4-[(Z)-2-carboxy-2-isocyanoethenyl]-N-[4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]phenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 153315232
(2E,4E)-2-cyano-5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]penta-2,4-dienoic acid
CID 88857698

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[N-[4-[(E)-2-carboxy-2-cyanoethenyl]phenyl]-4-(2-isocyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (Z)-3-[4-[N-[4-[(E)-2-carboxy-2-cyanoethenyl]phenyl]-4-(2-isocyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid (CID 88944894) is (Z)-3-[4-[N-[4-[(E)-2-carboxy-2-cyanoethenyl]phenyl]-4-(2-isocyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-[N-[4-[(E)-2-carboxy-2-cyanoethenyl]phenyl]-4-(2-isocyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-[N-[4-[(E)-2-carboxy-2-cyanoethenyl]phenyl]-4-(2-isocyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid is [C-]#[N+]C=Cc1ccc(N(c2ccc(/C=C(/C#N)C(=O)O)cc2)c2ccc(/C=C(\C#N)C(=O)O)cc2)cc1.
What is the InChIKey of (Z)-3-[4-[N-[4-[(E)-2-carboxy-2-cyanoethenyl]phenyl]-4-(2-isocyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid?
The InChIKey is UTGPNONLMNBYTO-MVCXMCPPSA-N. The full InChI is InChI=1S/C29H18N4O4/c1-32-15-14-20-2-8-25(9-3-20)33(26-10-4-21(5-11-26)16-23(18-30)28(34)35)27-12-6-22(7-13-27)17-24(19-31)29(36)37/h2-17H,(H,34,35)(H,36,37)/b15-14?,23-16-,24-17+.
What are the key properties of (Z)-3-[4-[N-[4-[(E)-2-carboxy-2-cyanoethenyl]phenyl]-4-(2-isocyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid?
(Z)-3-[4-[N-[4-[(E)-2-carboxy-2-cyanoethenyl]phenyl]-4-(2-isocyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid has a molecular weight of 486.49 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[N-[4-[(E)-2-carboxy-2-cyanoethenyl]phenyl]-4-(2-isocyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 88944894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).