2-cyano-3-[4-[4-[4-(N-naphthalen-2-ylanilino)phenyl]buta-1,3-dienyl]phenyl]propanoic acid

C36H28N2O2 — CID 123899852

IUPAC2-cyano-3-[4-[4-[4-(N-naphthalen-2-ylanilino)phenyl]buta-1,3-dienyl]phenyl]propanoic acid
SMILESN#CC(Cc1ccc(C=CC=Cc2ccc(N(c3ccccc3)c3ccc4ccccc4c3)cc2)cc1)C(=O)O
InChIInChI=1S/C36H28N2O2/c37-26-32(36(39)40)24-29-16-14-27(15-17-29)8-4-5-9-28-18-21-34(22-19-28)38(33-12-2-1-3-13-33)35-23-20-30-10-6-7-11-31(30)25-35/h1-23,25,32H,24H2,(H,39,40)
InChIKeyCUOQXUZVRNUAEG-UHFFFAOYSA-N
MW520.63 g/mol
LogP8.80
Rot. Bonds9

About 2-cyano-3-[4-[4-[4-(N-naphthalen-2-ylanilino)phenyl]buta-1,3-dienyl]phenyl]propanoic acid

2-cyano-3-[4-[4-[4-(N-naphthalen-2-ylanilino)phenyl]buta-1,3-dienyl]phenyl]propanoic acid (PubChem CID 123899852) has the molecular formula C36H28N2O2 and a molecular weight of 520.63 g/mol. Its IUPAC name is 2-cyano-3-[4-[4-[4-(N-naphthalen-2-ylanilino)phenyl]buta-1,3-dienyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-cyano-3-[4-[4-[4-(N-naphthalen-2-ylanilino)phenyl]buta-1,3-dienyl]phenyl]propanoic acid
PubChem CID123899852
Molecular FormulaC36H28N2O2
Molecular Weight520.63 g/mol
Exact Mass520.22
IUPAC Name2-cyano-3-[4-[4-[4-(N-naphthalen-2-ylanilino)phenyl]buta-1,3-dienyl]phenyl]propanoic acid
SMILESN#CC(Cc1ccc(C=CC=Cc2ccc(N(c3ccccc3)c3ccc4ccccc4c3)cc2)cc1)C(=O)O
InChIInChI=1S/C36H28N2O2/c37-26-32(36(39)40)24-29-16-14-27(15-17-29)8-4-5-9-28-18-21-34(22-19-28)38(33-12-2-1-3-13-33)35-23-20-30-10-6-7-11-31(30)25-35/h1-23,25,32H,24H2,(H,39,40)
InChIKeyCUOQXUZVRNUAEG-UHFFFAOYSA-N
XLogP8.80
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[N-naphthalen-2-yl-4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]anilino]benzonitrile
CID 90837425
N-naphthalen-2-yl-N-[4-[2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethenyl]phenyl]naphthalen-2-amine
CID 91472292
N-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 89067663
N-(4-ethylphenyl)-N-phenylnaphthalen-2-amine
CID 15445670
(E)-1-naphthalen-2-yl-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one
CID 6151728
3-methyl-6-[(Z)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile
CID 153112763
6-[(E)-2-[6-(dinaphthalen-2-ylamino)naphthalen-2-yl]ethenyl]-N,N-dinaphthalen-2-ylnaphthalen-2-amine
CID 58667641
N-[4-[(E)-2-[4-(dinaphthalen-2-ylamino)phenyl]ethenyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine;9-[4-(2,2-diphenylethenyl)phenyl]-10-[4-(2,2-diphenylethyl)phenyl]anthracene
CID 162190398
4-[(E)-2-anthracen-2-ylethenyl]-N,N-diphenylaniline
CID 20801910
N-[4-[(E)-2-[4-(N-(2-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
CID 89074801
N-(2-methylphenyl)-N-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]naphthalen-2-amine
CID 91294217
N,N-diphenyl-6-[2-[6-[2-(4-phenylphenyl)ethenyl]naphthalen-2-yl]ethenyl]naphthalen-2-amine
CID 72565650

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-[4-[4-(N-naphthalen-2-ylanilino)phenyl]buta-1,3-dienyl]phenyl]propanoic acid?
The IUPAC name of 2-cyano-3-[4-[4-[4-(N-naphthalen-2-ylanilino)phenyl]buta-1,3-dienyl]phenyl]propanoic acid (CID 123899852) is 2-cyano-3-[4-[4-[4-(N-naphthalen-2-ylanilino)phenyl]buta-1,3-dienyl]phenyl]propanoic acid.
What is the SMILES notation for 2-cyano-3-[4-[4-[4-(N-naphthalen-2-ylanilino)phenyl]buta-1,3-dienyl]phenyl]propanoic acid?
The canonical SMILES for 2-cyano-3-[4-[4-[4-(N-naphthalen-2-ylanilino)phenyl]buta-1,3-dienyl]phenyl]propanoic acid is N#CC(Cc1ccc(C=CC=Cc2ccc(N(c3ccccc3)c3ccc4ccccc4c3)cc2)cc1)C(=O)O.
What is the InChIKey of 2-cyano-3-[4-[4-[4-(N-naphthalen-2-ylanilino)phenyl]buta-1,3-dienyl]phenyl]propanoic acid?
The InChIKey is CUOQXUZVRNUAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2O2/c37-26-32(36(39)40)24-29-16-14-27(15-17-29)8-4-5-9-28-18-21-34(22-19-28)38(33-12-2-1-3-13-33)35-23-20-30-10-6-7-11-31(30)25-35/h1-23,25,32H,24H2,(H,39,40).
What are the key properties of 2-cyano-3-[4-[4-[4-(N-naphthalen-2-ylanilino)phenyl]buta-1,3-dienyl]phenyl]propanoic acid?
2-cyano-3-[4-[4-[4-(N-naphthalen-2-ylanilino)phenyl]buta-1,3-dienyl]phenyl]propanoic acid has a molecular weight of 520.63 g/mol, XLogP of 8.80, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[4-[4-[4-(N-naphthalen-2-ylanilino)phenyl]buta-1,3-dienyl]phenyl]propanoic acid is sourced from PubChem (CID 123899852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).