phenyl 5-(1-cyanocyclobutyl)-2-hydroxybenzoate

C18H15NO3 — CID 165153275

IUPACphenyl 5-(1-cyanocyclobutyl)-2-hydroxybenzoate
SMILESN#CC1(c2ccc(O)c(C(=O)Oc3ccccc3)c2)CCC1
InChIInChI=1S/C18H15NO3/c19-12-18(9-4-10-18)13-7-8-16(20)15(11-13)17(21)22-14-5-2-1-3-6-14/h1-3,5-8,11,20H,4,9-10H2
InChIKeyCEACFTGFEJNJLU-UHFFFAOYSA-N
MW293.32 g/mol
LogP3.56
Rot. Bonds3

About phenyl 5-(1-cyanocyclobutyl)-2-hydroxybenzoate

phenyl 5-(1-cyanocyclobutyl)-2-hydroxybenzoate (PubChem CID 165153275) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is phenyl 5-(1-cyanocyclobutyl)-2-hydroxybenzoate.

Molecular Properties

Compound Namephenyl 5-(1-cyanocyclobutyl)-2-hydroxybenzoate
PubChem CID165153275
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Namephenyl 5-(1-cyanocyclobutyl)-2-hydroxybenzoate
SMILESN#CC1(c2ccc(O)c(C(=O)Oc3ccccc3)c2)CCC1
InChIInChI=1S/C18H15NO3/c19-12-18(9-4-10-18)13-7-8-16(20)15(11-13)17(21)22-14-5-2-1-3-6-14/h1-3,5-8,11,20H,4,9-10H2
InChIKeyCEACFTGFEJNJLU-UHFFFAOYSA-N
XLogP3.56
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diphenyl 4,6-dihydroxybenzene-1,3-dicarboxylate
CID 154114345
5-(1-cyanocyclobutyl)-2-hydroxybenzonitrile
CID 84774834
formaldehyde;phenyl 2-hydroxybenzoate
CID 70193884
5-(1-cyanocyclopropyl)-2-methylbenzoic acid
CID 70845731
1-(3-methoxyphenyl)cyclopentane-1-carbonitrile
CID 15030110
2-hydroxybenzoic acid;phenyl 2-hydroxybenzoate;phenylmercury
CID 174770539
benzene-1,4-diol;tris(2-hydroxybenzoic acid);phenyl 2-hydroxybenzoate
CID 161221289
phenyl 2-hydroxy-5-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]benzoate
CID 21184977
[4-(2-phenylpropan-2-yl)phenyl] 2-hydroxy-5-(2-phenylpropan-2-yl)benzoate
CID 23468248
diphenyl benzene-1,2-dicarboxylate;phenol
CID 174922398
(4-phenylphenyl) 2-hydroxybenzoate
CID 19871808
benzene-1,3-diol;diphenyl benzene-1,2-dicarboxylate
CID 174808310

Frequently Asked Questions

What is the IUPAC name of phenyl 5-(1-cyanocyclobutyl)-2-hydroxybenzoate?
The IUPAC name of phenyl 5-(1-cyanocyclobutyl)-2-hydroxybenzoate (CID 165153275) is phenyl 5-(1-cyanocyclobutyl)-2-hydroxybenzoate.
What is the SMILES notation for phenyl 5-(1-cyanocyclobutyl)-2-hydroxybenzoate?
The canonical SMILES for phenyl 5-(1-cyanocyclobutyl)-2-hydroxybenzoate is N#CC1(c2ccc(O)c(C(=O)Oc3ccccc3)c2)CCC1.
What is the InChIKey of phenyl 5-(1-cyanocyclobutyl)-2-hydroxybenzoate?
The InChIKey is CEACFTGFEJNJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3/c19-12-18(9-4-10-18)13-7-8-16(20)15(11-13)17(21)22-14-5-2-1-3-6-14/h1-3,5-8,11,20H,4,9-10H2.
What are the key properties of phenyl 5-(1-cyanocyclobutyl)-2-hydroxybenzoate?
phenyl 5-(1-cyanocyclobutyl)-2-hydroxybenzoate has a molecular weight of 293.32 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 5-(1-cyanocyclobutyl)-2-hydroxybenzoate is sourced from PubChem (CID 165153275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).