(4-cyanophenyl)methyl 4-tert-butylbenzoate

C19H19NO2 — CID 3961953

IUPAC(4-cyanophenyl)methyl 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H19NO2/c1-19(2,3)17-10-8-16(9-11-17)18(21)22-13-15-6-4-14(12-20)5-7-15/h4-11H,13H2,1-3H3
InChIKeyCVWXMGBDWHVGPB-UHFFFAOYSA-N
MW293.37 g/mol
LogP4.21
Rot. Bonds3

About (4-cyanophenyl)methyl 4-tert-butylbenzoate

(4-cyanophenyl)methyl 4-tert-butylbenzoate (PubChem CID 3961953) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 4-tert-butylbenzoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 4-tert-butylbenzoate
PubChem CID3961953
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Name(4-cyanophenyl)methyl 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H19NO2/c1-19(2,3)17-10-8-16(9-11-17)18(21)22-13-15-6-4-14(12-20)5-7-15/h4-11H,13H2,1-3H3
InChIKeyCVWXMGBDWHVGPB-UHFFFAOYSA-N
XLogP4.21
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-cyanophenyl)methyl 4-hydroxybenzoate
CID 2465166
(4-cyanophenyl)methyl 4-(hydroxymethyl)benzoate
CID 2637507
(4-chlorophenyl)methyl 4-cyanobenzoate
CID 2592542
(4-tert-butylphenyl)methyl 4-methylbenzoate
CID 926039
(4-tert-butylphenyl)methyl 4-carbamoylbenzoate
CID 30799344
[4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate
CID 2743784
(4-cyanophenyl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 7827849
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
prop-2-enyl 4-[(4-tert-butylbenzoyl)oxymethyl]benzoate
CID 21474565
(4-cyanophenyl)methyl 1-oxidopyridin-1-ium-4-carboxylate
CID 7834028
(4-cyanophenyl)methyl 3-amino-4-methylbenzoate
CID 60665494
N'-(4-tert-butylbenzoyl)-4-cyanobenzohydrazide
CID 7980032

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 4-tert-butylbenzoate?
The IUPAC name of (4-cyanophenyl)methyl 4-tert-butylbenzoate (CID 3961953) is (4-cyanophenyl)methyl 4-tert-butylbenzoate.
What is the SMILES notation for (4-cyanophenyl)methyl 4-tert-butylbenzoate?
The canonical SMILES for (4-cyanophenyl)methyl 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)OCc2ccc(C#N)cc2)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 4-tert-butylbenzoate?
The InChIKey is CVWXMGBDWHVGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2/c1-19(2,3)17-10-8-16(9-11-17)18(21)22-13-15-6-4-14(12-20)5-7-15/h4-11H,13H2,1-3H3.
What are the key properties of (4-cyanophenyl)methyl 4-tert-butylbenzoate?
(4-cyanophenyl)methyl 4-tert-butylbenzoate has a molecular weight of 293.37 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 4-tert-butylbenzoate is sourced from PubChem (CID 3961953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).