(2E,4E)-2-cyano-5-[4-[4-(4-octylphenyl)-N-[4-(4-octylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid

C52H58N2O2 — CID 88857612

IUPAC(2E,4E)-2-cyano-5-[4-[4-(4-octylphenyl)-N-[4-(4-octylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid
SMILESCCCCCCCCc1ccc(-c2ccc(N(c3ccc(/C=C/C=C(\C#N)C(=O)O)cc3)c3ccc(-c4ccc(CCCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C52H58N2O2/c1-3-5-7-9-11-13-16-41-20-26-44(27-21-41)46-30-36-50(37-31-46)54(49-34-24-43(25-35-49)18-15-19-48(40-53)52(55)56)51-38-32-47(33-39-51)45-28-22-42(23-29-45)17-14-12-10-8-6-4-2/h15,18-39H,3-14,16-17H2,1-2H3,(H,55,56)/b18-15+,48-19+
InChIKeyMOCCHQVZIQXHFZ-DDPVQZLMSA-N
MW743.05 g/mol
LogP14.84
Rot. Bonds22

About (2E,4E)-2-cyano-5-[4-[4-(4-octylphenyl)-N-[4-(4-octylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid

(2E,4E)-2-cyano-5-[4-[4-(4-octylphenyl)-N-[4-(4-octylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid (PubChem CID 88857612) has the molecular formula C52H58N2O2 and a molecular weight of 743.05 g/mol. Its IUPAC name is (2E,4E)-2-cyano-5-[4-[4-(4-octylphenyl)-N-[4-(4-octylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-2-cyano-5-[4-[4-(4-octylphenyl)-N-[4-(4-octylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid
PubChem CID88857612
Molecular FormulaC52H58N2O2
Molecular Weight743.05 g/mol
Exact Mass742.45
IUPAC Name(2E,4E)-2-cyano-5-[4-[4-(4-octylphenyl)-N-[4-(4-octylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid
SMILESCCCCCCCCc1ccc(-c2ccc(N(c3ccc(/C=C/C=C(\C#N)C(=O)O)cc3)c3ccc(-c4ccc(CCCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C52H58N2O2/c1-3-5-7-9-11-13-16-41-20-26-44(27-21-41)46-30-36-50(37-31-46)54(49-34-24-43(25-35-49)18-15-19-48(40-53)52(55)56)51-38-32-47(33-39-51)45-28-22-42(23-29-45)17-14-12-10-8-6-4-2/h15,18-39H,3-14,16-17H2,1-2H3,(H,55,56)/b18-15+,48-19+
InChIKeyMOCCHQVZIQXHFZ-DDPVQZLMSA-N
XLogP14.84
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.05
LogP ≤ 514.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-2-cyano-5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]penta-2,4-dienoic acid
CID 88857698
(2Z,4E)-2-cyano-5-[4-[4-[4-[4-(4-ethenyl-N-(4-ethenylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]penta-2,4-dienoic acid
CID 177444686
(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-[N-[4-[2,2-bis(4-pentylphenyl)ethenyl]phenyl]-4-(2-carboxy-2-cyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 72579962
2-cyano-5-[1-(4-hexylphenyl)-2,3-dihydroindol-5-yl]penta-2,4-dienoic acid
CID 91260674
4-hexyl-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline
CID 76558986
5-(4-butoxyphenyl)-2-cyanopenta-2,4-dienoic acid
CID 54015737
4-pentyl-N,N-bis[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline
CID 134259379
(2Z,4E)-5-[3-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl]-2-cyanopenta-2,4-dienoic acid
CID 149308030
1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene
CID 173328821
3-(4-hexylphenyl)prop-2-enenitrile
CID 169484163
(E)-3-[17,34-bis(4-methylphenyl)-7,7,24,24-tetraoctyl-17,34-bis(4-octylphenyl)-27-[4-(N-phenylanilino)phenyl]-10-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaenyl]-2-cyanoprop-2-enoic acid
CID 134460992

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-cyano-5-[4-[4-(4-octylphenyl)-N-[4-(4-octylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-2-cyano-5-[4-[4-(4-octylphenyl)-N-[4-(4-octylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid (CID 88857612) is (2E,4E)-2-cyano-5-[4-[4-(4-octylphenyl)-N-[4-(4-octylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-2-cyano-5-[4-[4-(4-octylphenyl)-N-[4-(4-octylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-2-cyano-5-[4-[4-(4-octylphenyl)-N-[4-(4-octylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid is CCCCCCCCc1ccc(-c2ccc(N(c3ccc(/C=C/C=C(\C#N)C(=O)O)cc3)c3ccc(-c4ccc(CCCCCCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of (2E,4E)-2-cyano-5-[4-[4-(4-octylphenyl)-N-[4-(4-octylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid?
The InChIKey is MOCCHQVZIQXHFZ-DDPVQZLMSA-N. The full InChI is InChI=1S/C52H58N2O2/c1-3-5-7-9-11-13-16-41-20-26-44(27-21-41)46-30-36-50(37-31-46)54(49-34-24-43(25-35-49)18-15-19-48(40-53)52(55)56)51-38-32-47(33-39-51)45-28-22-42(23-29-45)17-14-12-10-8-6-4-2/h15,18-39H,3-14,16-17H2,1-2H3,(H,55,56)/b18-15+,48-19+.
What are the key properties of (2E,4E)-2-cyano-5-[4-[4-(4-octylphenyl)-N-[4-(4-octylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid?
(2E,4E)-2-cyano-5-[4-[4-(4-octylphenyl)-N-[4-(4-octylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid has a molecular weight of 743.05 g/mol, XLogP of 14.84, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-cyano-5-[4-[4-(4-octylphenyl)-N-[4-(4-octylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 88857612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).