3-[4-[N-[4-[2,2-bis(4-pentylphenyl)ethenyl]phenyl]-4-(2-carboxy-2-cyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid

C50H47N3O4 — CID 72579962

IUPAC3-[4-[N-[4-[2,2-bis(4-pentylphenyl)ethenyl]phenyl]-4-(2-carboxy-2-cyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
SMILESCCCCCc1ccc(C(=Cc2ccc(N(c3ccc(C=C(C#N)C(=O)O)cc3)c3ccc(C=C(C#N)C(=O)O)cc3)cc2)c2ccc(CCCCC)cc2)cc1
InChIInChI=1S/C50H47N3O4/c1-3-5-7-9-36-11-21-41(22-12-36)48(42-23-13-37(14-24-42)10-8-6-4-2)33-40-19-29-47(30-20-40)53(45-25-15-38(16-26-45)31-43(34-51)49(54)55)46-27-17-39(18-28-46)32-44(35-52)50(56)57/h11-33H,3-10H2,1-2H3,(H,54,55)(H,56,57)
InChIKeyKOXZQYGRXFDKTK-UHFFFAOYSA-N
MW753.94 g/mol
LogP12.19
Rot. Bonds18

About 3-[4-[N-[4-[2,2-bis(4-pentylphenyl)ethenyl]phenyl]-4-(2-carboxy-2-cyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid

3-[4-[N-[4-[2,2-bis(4-pentylphenyl)ethenyl]phenyl]-4-(2-carboxy-2-cyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid (PubChem CID 72579962) has the molecular formula C50H47N3O4 and a molecular weight of 753.94 g/mol. Its IUPAC name is 3-[4-[N-[4-[2,2-bis(4-pentylphenyl)ethenyl]phenyl]-4-(2-carboxy-2-cyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[N-[4-[2,2-bis(4-pentylphenyl)ethenyl]phenyl]-4-(2-carboxy-2-cyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
PubChem CID72579962
Molecular FormulaC50H47N3O4
Molecular Weight753.94 g/mol
Exact Mass753.36
IUPAC Name3-[4-[N-[4-[2,2-bis(4-pentylphenyl)ethenyl]phenyl]-4-(2-carboxy-2-cyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
SMILESCCCCCc1ccc(C(=Cc2ccc(N(c3ccc(C=C(C#N)C(=O)O)cc3)c3ccc(C=C(C#N)C(=O)O)cc3)cc2)c2ccc(CCCCC)cc2)cc1
InChIInChI=1S/C50H47N3O4/c1-3-5-7-9-36-11-21-41(22-12-36)48(42-23-13-37(14-24-42)10-8-6-4-2)33-40-19-29-47(30-20-40)53(45-25-15-38(16-26-45)31-43(34-51)49(54)55)46-27-17-39(18-28-46)32-44(35-52)50(56)57/h11-33H,3-10H2,1-2H3,(H,54,55)(H,56,57)
InChIKeyKOXZQYGRXFDKTK-UHFFFAOYSA-N
XLogP12.19
TPSA125.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.94
LogP ≤ 512.19
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'}

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Related Compounds

(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
(2E,4E)-2-cyano-5-[4-[4-(4-octylphenyl)-N-[4-(4-octylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid
CID 88857612
(Z)-2-cyano-3-[4-[N-(2,4-dimethylphenyl)-4-[(Z)-2-(4-methylphenyl)-2-phenylethenyl]anilino]phenyl]prop-2-enoic acid
CID 173467144
(4-fluorophenyl) (E)-2-cyano-3-(4-pentylphenyl)prop-2-enoate
CID 15918552
2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid;N,N-dibutylbutan-1-amine
CID 173051232
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
(Z)-3-[5-[4-[2,2-bis(4-fluorophenyl)ethenyl]phenyl]-3-hexyl-1-methylpyrrol-2-yl]-2-cyanoprop-2-enoic acid
CID 143793409
2-cyano-3-[4-(2-ethylhexyl)phenyl]prop-2-enoic acid
CID 173098836
(E)-3-[4-[(E)-2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid
CID 102261433
butyl 3-[4-(N-[4-(3-butoxy-2-cyano-3-oxoprop-1-enyl)phenyl]anilino)phenyl]-2-cyanoprop-2-enoate
CID 123231117
(E)-2-cyano-3-[4-(N-[4-[3-hexyl-5-[2-(4-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]prop-2-enoic acid
CID 102100552
(E)-2-cyano-3-[4-[4-[2,5-dibutyl-3,6-dioxo-4-[4-[4-(N-phenylanilino)phenyl]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenyl]phenyl]prop-2-enoic acid
CID 102312474

Frequently Asked Questions

What is the IUPAC name of 3-[4-[N-[4-[2,2-bis(4-pentylphenyl)ethenyl]phenyl]-4-(2-carboxy-2-cyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid?
The IUPAC name of 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) is 3-[4-[N-[4-[2,2-bis(4-pentylphenyl)ethenyl]phenyl]-4-(2-carboxy-2-cyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for 3-[4-[N-[4-[2,2-bis(4-pentylphenyl)ethenyl]phenyl]-4-(2-carboxy-2-cyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for 3-[4-[N-[4-[2,2-bis(4-pentylphenyl)ethenyl]phenyl]-4-(2-carboxy-2-cyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid is CCCCCc1ccc(C(=Cc2ccc(N(c3ccc(C=C(C#N)C(=O)O)cc3)c3ccc(C=C(C#N)C(=O)O)cc3)cc2)c2ccc(CCCCC)cc2)cc1.
What is the InChIKey of 3-[4-[N-[4-[2,2-bis(4-pentylphenyl)ethenyl]phenyl]-4-(2-carboxy-2-cyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid?
The InChIKey is KOXZQYGRXFDKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H47N3O4/c1-3-5-7-9-36-11-21-41(22-12-36)48(42-23-13-37(14-24-42)10-8-6-4-2)33-40-19-29-47(30-20-40)53(45-25-15-38(16-26-45)31-43(34-51)49(54)55)46-27-17-39(18-28-46)32-44(35-52)50(56)57/h11-33H,3-10H2,1-2H3,(H,54,55)(H,56,57).
What are the key properties of 3-[4-[N-[4-[2,2-bis(4-pentylphenyl)ethenyl]phenyl]-4-(2-carboxy-2-cyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid?
3-[4-[N-[4-[2,2-bis(4-pentylphenyl)ethenyl]phenyl]-4-(2-carboxy-2-cyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid has a molecular weight of 753.94 g/mol, XLogP of 12.19, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[N-[4-[2,2-bis(4-pentylphenyl)ethenyl]phenyl]-4-(2-carboxy-2-cyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 72579962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).