3-[4-[4-(2-carboxy-2-cyanoethenyl)-N-(2,4,5-trimethylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid

C29H23N3O4 — CID 123205549

IUPAC3-[4-[4-(2-carboxy-2-cyanoethenyl)-N-(2,4,5-trimethylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
SMILESCc1cc(C)c(N(c2ccc(C=C(C#N)C(=O)O)cc2)c2ccc(C=C(C#N)C(=O)O)cc2)cc1C
InChIInChI=1S/C29H23N3O4/c1-18-12-20(3)27(13-19(18)2)32(25-8-4-21(5-9-25)14-23(16-30)28(33)34)26-10-6-22(7-11-26)15-24(17-31)29(35)36/h4-15H,1-3H3,(H,33,34)(H,35,36)
InChIKeyUGJUDGDRABIICB-UHFFFAOYSA-N
MW477.52 g/mol
LogP6.06
Rot. Bonds7

About 3-[4-[4-(2-carboxy-2-cyanoethenyl)-N-(2,4,5-trimethylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid

3-[4-[4-(2-carboxy-2-cyanoethenyl)-N-(2,4,5-trimethylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid (PubChem CID 123205549) has the molecular formula C29H23N3O4 and a molecular weight of 477.52 g/mol. Its IUPAC name is 3-[4-[4-(2-carboxy-2-cyanoethenyl)-N-(2,4,5-trimethylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[4-(2-carboxy-2-cyanoethenyl)-N-(2,4,5-trimethylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
PubChem CID123205549
Molecular FormulaC29H23N3O4
Molecular Weight477.52 g/mol
Exact Mass477.17
IUPAC Name3-[4-[4-(2-carboxy-2-cyanoethenyl)-N-(2,4,5-trimethylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
SMILESCc1cc(C)c(N(c2ccc(C=C(C#N)C(=O)O)cc2)c2ccc(C=C(C#N)C(=O)O)cc2)cc1C
InChIInChI=1S/C29H23N3O4/c1-18-12-20(3)27(13-19(18)2)32(25-8-4-21(5-9-25)14-23(16-30)28(33)34)26-10-6-22(7-11-26)15-24(17-31)29(35)36/h4-15H,1-3H3,(H,33,34)(H,35,36)
InChIKeyUGJUDGDRABIICB-UHFFFAOYSA-N
XLogP6.06
TPSA125.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.52
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(Z)-2-cyano-3-[4-[N-(2,4-dimethylphenyl)-4-[(Z)-2-(4-methylphenyl)-2-phenylethenyl]anilino]phenyl]prop-2-enoic acid
CID 173467144
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
(E)-2-cyano-3-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]prop-2-enoic acid
CID 102501665
(E)-3-[4-[(E)-2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid
CID 102261433
(Z)-3-[4-[N-[4-[(E)-2-carboxy-2-cyanoethenyl]phenyl]-4-(2-isocyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 88944894
(E)-3-[4-(N-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]anilino)phenyl]anilino)phenyl]-2-cyanoprop-2-enoic acid
CID 59765902
(Z)-2-cyano-3-[5-[4-(N-[2-methyl-4-[3-methyl-4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 163823446
3-[3-(2-carboxy-2-cyanoethenyl)-5-methylphenyl]-2-cyanoprop-2-enoic acid
CID 123552217
(E)-3-[4-[bis(1,3-dipropyl-2-sulfanylidenebenzimidazol-5-yl)amino]phenyl]-2-cyanoprop-2-enoic acid
CID 102192582
3-[4-[bis(prop-2-enyl)amino]phenyl]-2-cyanoprop-2-enoic acid
CID 78145372
(Z)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoic acid
CID 2461727
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-carboxy-2-cyanoethenyl)-N-(2,4,5-trimethylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid?
The IUPAC name of 3-[4-[4-(2-carboxy-2-cyanoethenyl)-N-(2,4,5-trimethylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid (CID 123205549) is 3-[4-[4-(2-carboxy-2-cyanoethenyl)-N-(2,4,5-trimethylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for 3-[4-[4-(2-carboxy-2-cyanoethenyl)-N-(2,4,5-trimethylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for 3-[4-[4-(2-carboxy-2-cyanoethenyl)-N-(2,4,5-trimethylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid is Cc1cc(C)c(N(c2ccc(C=C(C#N)C(=O)O)cc2)c2ccc(C=C(C#N)C(=O)O)cc2)cc1C.
What is the InChIKey of 3-[4-[4-(2-carboxy-2-cyanoethenyl)-N-(2,4,5-trimethylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid?
The InChIKey is UGJUDGDRABIICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O4/c1-18-12-20(3)27(13-19(18)2)32(25-8-4-21(5-9-25)14-23(16-30)28(33)34)26-10-6-22(7-11-26)15-24(17-31)29(35)36/h4-15H,1-3H3,(H,33,34)(H,35,36).
What are the key properties of 3-[4-[4-(2-carboxy-2-cyanoethenyl)-N-(2,4,5-trimethylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid?
3-[4-[4-(2-carboxy-2-cyanoethenyl)-N-(2,4,5-trimethylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid has a molecular weight of 477.52 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-carboxy-2-cyanoethenyl)-N-(2,4,5-trimethylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 123205549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).