3-[2-cyano-4-(2-hydroxybutyl)phenyl]prop-2-enoic acid

C14H15NO3 — CID 57310349

IUPAC3-[2-cyano-4-(2-hydroxybutyl)phenyl]prop-2-enoic acid
SMILESCCC(O)Cc1ccc(C=CC(=O)O)c(C#N)c1
InChIInChI=1S/C14H15NO3/c1-2-13(16)8-10-3-4-11(5-6-14(17)18)12(7-10)9-15/h3-7,13,16H,2,8H2,1H3,(H,17,18)
InChIKeyJSWJJAUOEBGJRE-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.97
Rot. Bonds5

About 3-[2-cyano-4-(2-hydroxybutyl)phenyl]prop-2-enoic acid

3-[2-cyano-4-(2-hydroxybutyl)phenyl]prop-2-enoic acid (PubChem CID 57310349) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-[2-cyano-4-(2-hydroxybutyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-cyano-4-(2-hydroxybutyl)phenyl]prop-2-enoic acid
PubChem CID57310349
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name3-[2-cyano-4-(2-hydroxybutyl)phenyl]prop-2-enoic acid
SMILESCCC(O)Cc1ccc(C=CC(=O)O)c(C#N)c1
InChIInChI=1S/C14H15NO3/c1-2-13(16)8-10-3-4-11(5-6-14(17)18)12(7-10)9-15/h3-7,13,16H,2,8H2,1H3,(H,17,18)
InChIKeyJSWJJAUOEBGJRE-UHFFFAOYSA-N
XLogP1.97
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-cyano-4-methylphenyl)prop-2-enoic acid
CID 67162304
3-(4-cyano-2-ethylphenyl)prop-2-enoic acid
CID 70560311
(Z)-3-(2-cyano-9-ethylcarbazol-3-yl)prop-2-enoic acid
CID 175282763
(E)-3-(5-cyano-4-formyl-2-methylphenyl)prop-2-enoic acid
CID 171017147
(E)-3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171028857
3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 169461005
3,3-bis[2-cyano-4-(2-ethylhexyl)phenyl]prop-2-enoic acid
CID 175286901
ethyl 3-[2-cyano-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 169481036
ethyl 3-(2-cyano-4-phenylphenyl)prop-2-enoate
CID 67461970
3-(2,5-diethylphenyl)prop-2-enoic acid
CID 73455983
methyl 3-(2-cyano-4-fluorophenyl)prop-2-enoate
CID 54125963
(E)-3-[4-(2-cyanoethyl)-2-sulfanylphenyl]prop-2-enoic acid
CID 118812471

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyano-4-(2-hydroxybutyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-cyano-4-(2-hydroxybutyl)phenyl]prop-2-enoic acid (CID 57310349) is 3-[2-cyano-4-(2-hydroxybutyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-cyano-4-(2-hydroxybutyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-cyano-4-(2-hydroxybutyl)phenyl]prop-2-enoic acid is CCC(O)Cc1ccc(C=CC(=O)O)c(C#N)c1.
What is the InChIKey of 3-[2-cyano-4-(2-hydroxybutyl)phenyl]prop-2-enoic acid?
The InChIKey is JSWJJAUOEBGJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-2-13(16)8-10-3-4-11(5-6-14(17)18)12(7-10)9-15/h3-7,13,16H,2,8H2,1H3,(H,17,18).
What are the key properties of 3-[2-cyano-4-(2-hydroxybutyl)phenyl]prop-2-enoic acid?
3-[2-cyano-4-(2-hydroxybutyl)phenyl]prop-2-enoic acid has a molecular weight of 245.28 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyano-4-(2-hydroxybutyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 57310349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).