(3-cyanophenyl)methyl 4-(4-hydroxyphenyl)benzoate

C21H15NO3 — CID 7133515

IUPAC(3-cyanophenyl)methyl 4-(4-hydroxyphenyl)benzoate
SMILESN#Cc1cccc(COC(=O)c2ccc(-c3ccc(O)cc3)cc2)c1
InChIInChI=1S/C21H15NO3/c22-13-15-2-1-3-16(12-15)14-25-21(24)19-6-4-17(5-7-19)18-8-10-20(23)11-9-18/h1-12,23H,14H2
InChIKeyVFOCELNARYGJQF-UHFFFAOYSA-N
MW329.36 g/mol
LogP4.29
Rot. Bonds4

About (3-cyanophenyl)methyl 4-(4-hydroxyphenyl)benzoate

(3-cyanophenyl)methyl 4-(4-hydroxyphenyl)benzoate (PubChem CID 7133515) has the molecular formula C21H15NO3 and a molecular weight of 329.36 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 4-(4-hydroxyphenyl)benzoate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 4-(4-hydroxyphenyl)benzoate
PubChem CID7133515
Molecular FormulaC21H15NO3
Molecular Weight329.36 g/mol
Exact Mass329.11
IUPAC Name(3-cyanophenyl)methyl 4-(4-hydroxyphenyl)benzoate
SMILESN#Cc1cccc(COC(=O)c2ccc(-c3ccc(O)cc3)cc2)c1
InChIInChI=1S/C21H15NO3/c22-13-15-2-1-3-16(12-15)14-25-21(24)19-6-4-17(5-7-19)18-8-10-20(23)11-9-18/h1-12,23H,14H2
InChIKeyVFOCELNARYGJQF-UHFFFAOYSA-N
XLogP4.29
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-cyanophenyl)methyl 4-propan-2-ylbenzoate
CID 7969143
(3-bromophenyl)methyl 4-(4-hydroxyphenyl)benzoate
CID 7209518
(4-cyanophenyl)methyl 4-hydroxybenzoate
CID 2465166
(3-cyanophenyl)methyl 4-amino-3-fluorobenzoate
CID 62682433
(3-cyanophenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate
CID 7744250
(3-cyanophenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359816
ethyl 4-(3-cyanophenyl)benzoate
CID 71764677
(3-cyanophenyl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 7738679
(3-cyanophenyl)methyl 2-benzoylbenzoate
CID 7764333
(3-cyanophenyl)methyl 2-bromobenzoate
CID 7476786
(3-cyanophenyl)methyl 2-(4-phenylphenoxy)acetate
CID 9140499
(3-cyanophenyl)methyl 3-(dimethylsulfamoyl)benzoate
CID 7960623

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 4-(4-hydroxyphenyl)benzoate?
The IUPAC name of (3-cyanophenyl)methyl 4-(4-hydroxyphenyl)benzoate (CID 7133515) is (3-cyanophenyl)methyl 4-(4-hydroxyphenyl)benzoate.
What is the SMILES notation for (3-cyanophenyl)methyl 4-(4-hydroxyphenyl)benzoate?
The canonical SMILES for (3-cyanophenyl)methyl 4-(4-hydroxyphenyl)benzoate is N#Cc1cccc(COC(=O)c2ccc(-c3ccc(O)cc3)cc2)c1.
What is the InChIKey of (3-cyanophenyl)methyl 4-(4-hydroxyphenyl)benzoate?
The InChIKey is VFOCELNARYGJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO3/c22-13-15-2-1-3-16(12-15)14-25-21(24)19-6-4-17(5-7-19)18-8-10-20(23)11-9-18/h1-12,23H,14H2.
What are the key properties of (3-cyanophenyl)methyl 4-(4-hydroxyphenyl)benzoate?
(3-cyanophenyl)methyl 4-(4-hydroxyphenyl)benzoate has a molecular weight of 329.36 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl 4-(4-hydroxyphenyl)benzoate is sourced from PubChem (CID 7133515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).