4-(2-carboxy-2-cyanoethenyl)phenolate;trihexyl(tetradecyl)phosphanium

C42H74NO3P — CID 67772573

IUPAC4-(2-carboxy-2-cyanoethenyl)phenolate;trihexyl(tetradecyl)phosphanium
SMILESCCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.N#CC(=Cc1ccc([O-])cc1)C(=O)O
InChIInChI=1S/C32H68P.C10H7NO3/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4;11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h5-32H2,1-4H3;1-5,12H,(H,13,14)/q+1;/p-1
InChIKeyVCSDMPJHCIZOOG-UHFFFAOYSA-M
MW672.03 g/mol
LogP13.20
Rot. Bonds30

About 4-(2-carboxy-2-cyanoethenyl)phenolate;trihexyl(tetradecyl)phosphanium

4-(2-carboxy-2-cyanoethenyl)phenolate;trihexyl(tetradecyl)phosphanium (PubChem CID 67772573) has the molecular formula C42H74NO3P and a molecular weight of 672.03 g/mol. Its IUPAC name is 4-(2-carboxy-2-cyanoethenyl)phenolate;trihexyl(tetradecyl)phosphanium.

Molecular Properties

Compound Name4-(2-carboxy-2-cyanoethenyl)phenolate;trihexyl(tetradecyl)phosphanium
PubChem CID67772573
Molecular FormulaC42H74NO3P
Molecular Weight672.03 g/mol
Exact Mass671.54
IUPAC Name4-(2-carboxy-2-cyanoethenyl)phenolate;trihexyl(tetradecyl)phosphanium
SMILESCCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.N#CC(=Cc1ccc([O-])cc1)C(=O)O
InChIInChI=1S/C32H68P.C10H7NO3/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4;11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h5-32H2,1-4H3;1-5,12H,(H,13,14)/q+1;/p-1
InChIKeyVCSDMPJHCIZOOG-UHFFFAOYSA-M
XLogP13.20
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.03
LogP ≤ 513.20
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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
2-cyano-3-[4-(2-ethylhexyl)phenyl]prop-2-enoic acid
CID 173098836
(E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid
CID 146303487
2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid;N,N-dibutylbutan-1-amine
CID 173051232
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192
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-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoic acid
CID 70275472
2-[[4-[dodecyl(ethyl)amino]phenyl]methylidene]-3-oxobutanenitrile
CID 78055991
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid
CID 5328789
(E)-2-cyano-3-(4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 178195372
3-[(E)-2-carboxy-2-cyanoethenyl]phenolate
CID 54694255
(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

Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxy-2-cyanoethenyl)phenolate;trihexyl(tetradecyl)phosphanium?
The IUPAC name of 4-(2-carboxy-2-cyanoethenyl)phenolate;trihexyl(tetradecyl)phosphanium (CID 67772573) is 4-(2-carboxy-2-cyanoethenyl)phenolate;trihexyl(tetradecyl)phosphanium.
What is the SMILES notation for 4-(2-carboxy-2-cyanoethenyl)phenolate;trihexyl(tetradecyl)phosphanium?
The canonical SMILES for 4-(2-carboxy-2-cyanoethenyl)phenolate;trihexyl(tetradecyl)phosphanium is CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.N#CC(=Cc1ccc([O-])cc1)C(=O)O.
What is the InChIKey of 4-(2-carboxy-2-cyanoethenyl)phenolate;trihexyl(tetradecyl)phosphanium?
The InChIKey is VCSDMPJHCIZOOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H68P.C10H7NO3/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4;11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h5-32H2,1-4H3;1-5,12H,(H,13,14)/q+1;/p-1.
What are the key properties of 4-(2-carboxy-2-cyanoethenyl)phenolate;trihexyl(tetradecyl)phosphanium?
4-(2-carboxy-2-cyanoethenyl)phenolate;trihexyl(tetradecyl)phosphanium has a molecular weight of 672.03 g/mol, XLogP of 13.20, 30 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxy-2-cyanoethenyl)phenolate;trihexyl(tetradecyl)phosphanium is sourced from PubChem (CID 67772573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).