8-[2-[(Z)-2-carboxy-2-cyanoethenyl]-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]octanoic acid

C38H36N2O5 — CID 142470377

IUPAC8-[2-[(Z)-2-carboxy-2-cyanoethenyl]-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]octanoic acid
SMILESN#C/C(=C/c1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1OCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C38H36N2O5/c39-28-32(38(43)44)27-31-22-19-30(26-36(31)45-25-11-3-1-2-10-16-37(41)42)18-17-29-20-23-35(24-21-29)40(33-12-6-4-7-13-33)34-14-8-5-9-15-34/h4-9,12-15,17-24,26-27H,1-3,10-11,16,25H2,(H,41,42)(H,43,44)/b18-17+,32-27-
InChIKeyZZLZFRHVJUCOBJ-YKUHZUOSSA-N
MW600.72 g/mol
LogP9.12
Rot. Bonds16

About 8-[2-[(Z)-2-carboxy-2-cyanoethenyl]-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]octanoic acid

8-[2-[(Z)-2-carboxy-2-cyanoethenyl]-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]octanoic acid (PubChem CID 142470377) has the molecular formula C38H36N2O5 and a molecular weight of 600.72 g/mol. Its IUPAC name is 8-[2-[(Z)-2-carboxy-2-cyanoethenyl]-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]octanoic acid.

Molecular Properties

Compound Name8-[2-[(Z)-2-carboxy-2-cyanoethenyl]-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]octanoic acid
PubChem CID142470377
Molecular FormulaC38H36N2O5
Molecular Weight600.72 g/mol
Exact Mass600.26
IUPAC Name8-[2-[(Z)-2-carboxy-2-cyanoethenyl]-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]octanoic acid
SMILESN#C/C(=C/c1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1OCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C38H36N2O5/c39-28-32(38(43)44)27-31-22-19-30(26-36(31)45-25-11-3-1-2-10-16-37(41)42)18-17-29-20-23-35(24-21-29)40(33-12-6-4-7-13-33)34-14-8-5-9-15-34/h4-9,12-15,17-24,26-27H,1-3,10-11,16,25H2,(H,41,42)(H,43,44)/b18-17+,32-27-
InChIKeyZZLZFRHVJUCOBJ-YKUHZUOSSA-N
XLogP9.12
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 59.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'stilbene', 'substructure': 'N/A'}

Analyze 8-[2-[(Z)-2-carboxy-2-cyanoethenyl]-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]octanoic acid with MolForge

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Related Compounds

(E)-2-cyano-3-[2-phenyl-4-[(Z)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]prop-2-enoic acid
CID 177431049
6-[2,6-dimethoxy-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]hexanoic acid
CID 25192213
(E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 102013525
5-[2-[(Z)-2-cyano-3-oxoprop-1-enyl]-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]-2,3,3,4,4-pentamethylpentanoic acid
CID 142470373
(E)-3-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-cyanoprop-2-enoic acid
CID 89455881
4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoic acid
CID 24814522
(E)-3-[4-[(E)-2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid
CID 102261433
2-cyano-3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22681793
2-[6-[4-[4-(N-phenylanilino)phenyl]phenoxy]hexoxy]terephthalaldehyde
CID 102332220
2-cyano-3-[2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20987266
tert-butyl 2-[2-formyl-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]acetate
CID 142470364
butyl 3-[4-(N-[4-(3-butoxy-2-cyano-3-oxoprop-1-enyl)phenyl]anilino)phenyl]-2-cyanoprop-2-enoate
CID 123231117

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(Z)-2-carboxy-2-cyanoethenyl]-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]octanoic acid?
The IUPAC name of 8-[2-[(Z)-2-carboxy-2-cyanoethenyl]-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]octanoic acid (CID 142470377) is 8-[2-[(Z)-2-carboxy-2-cyanoethenyl]-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]octanoic acid.
What is the SMILES notation for 8-[2-[(Z)-2-carboxy-2-cyanoethenyl]-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]octanoic acid?
The canonical SMILES for 8-[2-[(Z)-2-carboxy-2-cyanoethenyl]-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]octanoic acid is N#C/C(=C/c1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1OCCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 8-[2-[(Z)-2-carboxy-2-cyanoethenyl]-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]octanoic acid?
The InChIKey is ZZLZFRHVJUCOBJ-YKUHZUOSSA-N. The full InChI is InChI=1S/C38H36N2O5/c39-28-32(38(43)44)27-31-22-19-30(26-36(31)45-25-11-3-1-2-10-16-37(41)42)18-17-29-20-23-35(24-21-29)40(33-12-6-4-7-13-33)34-14-8-5-9-15-34/h4-9,12-15,17-24,26-27H,1-3,10-11,16,25H2,(H,41,42)(H,43,44)/b18-17+,32-27-.
What are the key properties of 8-[2-[(Z)-2-carboxy-2-cyanoethenyl]-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]octanoic acid?
8-[2-[(Z)-2-carboxy-2-cyanoethenyl]-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]octanoic acid has a molecular weight of 600.72 g/mol, XLogP of 9.12, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[(Z)-2-carboxy-2-cyanoethenyl]-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]octanoic acid is sourced from PubChem (CID 142470377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).