2-[(2-cyano-3,3-diphenylprop-2-enoyl)oxymethylidene]-4-hydroxypentanoic acid

C22H19NO5 — CID 70540371

IUPAC2-[(2-cyano-3,3-diphenylprop-2-enoyl)oxymethylidene]-4-hydroxypentanoic acid
SMILESCC(O)CC(=COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C22H19NO5/c1-15(24)12-18(21(25)26)14-28-22(27)19(13-23)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,14-15,24H,12H2,1H3,(H,25,26)
InChIKeyPQNJWZZKXZUMAY-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.29
Rot. Bonds7

About 2-[(2-cyano-3,3-diphenylprop-2-enoyl)oxymethylidene]-4-hydroxypentanoic acid

2-[(2-cyano-3,3-diphenylprop-2-enoyl)oxymethylidene]-4-hydroxypentanoic acid (PubChem CID 70540371) has the molecular formula C22H19NO5 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-[(2-cyano-3,3-diphenylprop-2-enoyl)oxymethylidene]-4-hydroxypentanoic acid.

Molecular Properties

Compound Name2-[(2-cyano-3,3-diphenylprop-2-enoyl)oxymethylidene]-4-hydroxypentanoic acid
PubChem CID70540371
Molecular FormulaC22H19NO5
Molecular Weight377.40 g/mol
Exact Mass377.13
IUPAC Name2-[(2-cyano-3,3-diphenylprop-2-enoyl)oxymethylidene]-4-hydroxypentanoic acid
SMILESCC(O)CC(=COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C22H19NO5/c1-15(24)12-18(21(25)26)14-28-22(27)19(13-23)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,14-15,24H,12H2,1H3,(H,25,26)
InChIKeyPQNJWZZKXZUMAY-UHFFFAOYSA-N
XLogP3.29
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 157233929
2-methyldecyl 2-cyano-3,3-diphenylprop-2-enoate
CID 163666937
(2-cyano-3,3-diphenylprop-2-enoyl) 4-oxopentanoate
CID 175544686
2-methylbutyl (Z)-2-cyano-3-(4-methylphenyl)-3-phenylprop-2-enoate
CID 58021157
methyl 2-cyano-3-[4-[2-[4-(2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl)phenoxy]ethoxy]phenyl]-3-phenylprop-2-enoate
CID 154121763
[3-[3-(2-cyano-3,3-diphenylprop-2-enoyl)oxy-2,2-dimethylpropoxy]-2,2-dimethylpropyl] 2-cyano-3,3-diphenylprop-2-enoate
CID 102208374
[3-(2-cyano-3,3-diphenylprop-2-enoyl)oxyphenyl] 2-cyano-3,3-diphenylprop-2-enoate
CID 23110356
prop-2-enyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 67259989
2-benzhydrylidene-3-oxobutanenitrile;ethane;2-methanidylbutane;tungsten(2+)
CID 158682313
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-cyano-3,3-diphenylprop-2-enoic acid)
CID 173081098
2-(2-hydroxyethoxy)ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 163457835
(3R)-3-hydroxy-1-phenylbutan-1-one
CID 5324981

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyano-3,3-diphenylprop-2-enoyl)oxymethylidene]-4-hydroxypentanoic acid?
The IUPAC name of 2-[(2-cyano-3,3-diphenylprop-2-enoyl)oxymethylidene]-4-hydroxypentanoic acid (CID 70540371) is 2-[(2-cyano-3,3-diphenylprop-2-enoyl)oxymethylidene]-4-hydroxypentanoic acid.
What is the SMILES notation for 2-[(2-cyano-3,3-diphenylprop-2-enoyl)oxymethylidene]-4-hydroxypentanoic acid?
The canonical SMILES for 2-[(2-cyano-3,3-diphenylprop-2-enoyl)oxymethylidene]-4-hydroxypentanoic acid is CC(O)CC(=COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[(2-cyano-3,3-diphenylprop-2-enoyl)oxymethylidene]-4-hydroxypentanoic acid?
The InChIKey is PQNJWZZKXZUMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5/c1-15(24)12-18(21(25)26)14-28-22(27)19(13-23)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,14-15,24H,12H2,1H3,(H,25,26).
What are the key properties of 2-[(2-cyano-3,3-diphenylprop-2-enoyl)oxymethylidene]-4-hydroxypentanoic acid?
2-[(2-cyano-3,3-diphenylprop-2-enoyl)oxymethylidene]-4-hydroxypentanoic acid has a molecular weight of 377.40 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyano-3,3-diphenylprop-2-enoyl)oxymethylidene]-4-hydroxypentanoic acid is sourced from PubChem (CID 70540371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).