(E)-3-[3,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid

C50H37N3O2 — CID 131709245

IUPAC(E)-3-[3,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\c1cc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)c1)C(=O)O
InChIInChI=1S/C50H37N3O2/c51-37-43(50(54)55)36-42-34-40(23-21-38-25-29-48(30-26-38)52(44-13-5-1-6-14-44)45-15-7-2-8-16-45)33-41(35-42)24-22-39-27-31-49(32-28-39)53(46-17-9-3-10-18-46)47-19-11-4-12-20-47/h1-36H,(H,54,55)/b23-21+,24-22+,43-36+
InChIKeyQSXAJAPKAJHVFP-HZKNRKTESA-N
MW711.87 g/mol
LogP12.96
Rot. Bonds12

About (E)-3-[3,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid

(E)-3-[3,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid (PubChem CID 131709245) has the molecular formula C50H37N3O2 and a molecular weight of 711.87 g/mol. Its IUPAC name is (E)-3-[3,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid
PubChem CID131709245
Molecular FormulaC50H37N3O2
Molecular Weight711.87 g/mol
Exact Mass711.29
IUPAC Name(E)-3-[3,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\c1cc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)c1)C(=O)O
InChIInChI=1S/C50H37N3O2/c51-37-43(50(54)55)36-42-34-40(23-21-38-25-29-48(30-26-38)52(44-13-5-1-6-14-44)45-15-7-2-8-16-45)33-41(35-42)24-22-39-27-31-49(32-28-39)53(46-17-9-3-10-18-46)47-19-11-4-12-20-47/h1-36H,(H,54,55)/b23-21+,24-22+,43-36+
InChIKeyQSXAJAPKAJHVFP-HZKNRKTESA-N
XLogP12.96
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.87
LogP ≤ 512.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Propenoic acid, 2-cyano-3-[4-(diphenylamino)phenyl]-
CID 27160378
2-Propenoic acid, 3-(4-(diphenylamino)phenyl)-
CID 6538174
(E)-2-cyano-3-[4-(dibenzylamino)phenyl]prop-2-enoic acid
CID 71667418
2-Cyano-3-[4-(diphenylamino)phenyl]prop-2-enoic acid
CID 71447252
2-Cyano-5-(4-(phenyl(4-vinylphenyl)amino)phenyl) penta-2,4-dienoic acid
CID 129852620
(e)-2-Cyano-3-(4-(di([1,1'-biphenyl]-4-yl)amino)phenyl)acrylic acid
CID 59721930
2-Cyano-5-[4-(diphenylamino)phenyl]penta-2,4-dienoic acid
CID 71360380
2-Cyano-3-{4-[2-(4-diphenylaminophenyl)vinyl]phenyl}acrylic acid
CID 76577072
3,3'-((Phenylazanediyl)bis(4,1-phenylene))diacrylic acid
CID 117785349
(E)-2-cyano-3-[4-(N-pyren-1-ylanilino)phenyl]prop-2-enoic acid
CID 139256338
4-(Diphenylamino)cinnamic acid
CID 91258
2-cyano-2-[2,3,5,6-tetrafluoro-4-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]acetic acid
CID 66686330

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[3,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid (CID 131709245) is (E)-3-[3,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[3,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid is N#C/C(=C\c1cc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)c1)C(=O)O.
What is the InChIKey of (E)-3-[3,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid?
The InChIKey is QSXAJAPKAJHVFP-HZKNRKTESA-N. The full InChI is InChI=1S/C50H37N3O2/c51-37-43(50(54)55)36-42-34-40(23-21-38-25-29-48(30-26-38)52(44-13-5-1-6-14-44)45-15-7-2-8-16-45)33-41(35-42)24-22-39-27-31-49(32-28-39)53(46-17-9-3-10-18-46)47-19-11-4-12-20-47/h1-36H,(H,54,55)/b23-21+,24-22+,43-36+.
What are the key properties of (E)-3-[3,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid?
(E)-3-[3,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid has a molecular weight of 711.87 g/mol, XLogP of 12.96, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 131709245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).