4-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-ynyl]benzoic acid

C20H15NO3 — CID 125468810

IUPAC4-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-ynyl]benzoic acid
SMILESN#CC1([C@](O)(C#Cc2ccc(C(=O)O)cc2)c2ccccc2)CC1
InChIInChI=1S/C20H15NO3/c21-14-19(12-13-19)20(24,17-4-2-1-3-5-17)11-10-15-6-8-16(9-7-15)18(22)23/h1-9,24H,12-13H2,(H,22,23)/t20-/m0/s1
InChIKeyJKFNNOJOLARSPF-FQEVSTJZSA-N
MW317.34 g/mol
LogP2.93
Rot. Bonds3

About 4-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-ynyl]benzoic acid

4-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-ynyl]benzoic acid (PubChem CID 125468810) has the molecular formula C20H15NO3 and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-ynyl]benzoic acid.

Molecular Properties

Compound Name4-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-ynyl]benzoic acid
PubChem CID125468810
Molecular FormulaC20H15NO3
Molecular Weight317.34 g/mol
Exact Mass317.11
IUPAC Name4-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-ynyl]benzoic acid
SMILESN#CC1([C@](O)(C#Cc2ccc(C(=O)O)cc2)c2ccccc2)CC1
InChIInChI=1S/C20H15NO3/c21-14-19(12-13-19)20(24,17-4-2-1-3-5-17)11-10-15-6-8-16(9-7-15)18(22)23/h1-9,24H,12-13H2,(H,22,23)/t20-/m0/s1
InChIKeyJKFNNOJOLARSPF-FQEVSTJZSA-N
XLogP2.93
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3R)-3-(1-cyanocyclopropyl)-3-cyclopropyl-3-hydroxyprop-1-ynyl]benzoic acid
CID 125468788
4-[(3S)-3-(1-cyanocyclopropyl)-3-cyclobutyl-3-hydroxyprop-1-ynyl]benzoic acid
CID 125468892
1-(1-hydroxy-1-phenylprop-2-ynyl)cyclobutane-1-carbonitrile
CID 118671494
(Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-3-methyl-6-phenylhex-2-en-4-ynoic acid
CID 125486971
1-[4-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]ethanone
CID 11184641
2-(1-hydroxy-1-phenylethyl)-1,3-dihydroindene-2-carbonitrile
CID 79130749
3-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-N-methylbenzamide
CID 125464754
(Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-6-phenyl-3-propylhex-2-en-4-ynoic acid
CID 125486405
4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid
CID 139933830
4-(2-carboxyethynyl)benzoic acid
CID 11106139
3-[(3R)-3-acetyloxy-3-(1-cyanocyclopropyl)-4-methylpent-1-ynyl]benzoic acid
CID 125468598
benzoic acid;trihydrate
CID 157398339

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-ynyl]benzoic acid?
The IUPAC name of 4-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-ynyl]benzoic acid (CID 125468810) is 4-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-ynyl]benzoic acid.
What is the SMILES notation for 4-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-ynyl]benzoic acid?
The canonical SMILES for 4-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-ynyl]benzoic acid is N#CC1([C@](O)(C#Cc2ccc(C(=O)O)cc2)c2ccccc2)CC1.
What is the InChIKey of 4-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-ynyl]benzoic acid?
The InChIKey is JKFNNOJOLARSPF-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H15NO3/c21-14-19(12-13-19)20(24,17-4-2-1-3-5-17)11-10-15-6-8-16(9-7-15)18(22)23/h1-9,24H,12-13H2,(H,22,23)/t20-/m0/s1.
What are the key properties of 4-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-ynyl]benzoic acid?
4-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-ynyl]benzoic acid has a molecular weight of 317.34 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-ynyl]benzoic acid is sourced from PubChem (CID 125468810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).