(3-cyanophenyl)methyl 4-propan-2-ylbenzoate

C18H17NO2 — CID 7969143

IUPAC(3-cyanophenyl)methyl 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OCc2cccc(C#N)c2)cc1
InChIInChI=1S/C18H17NO2/c1-13(2)16-6-8-17(9-7-16)18(20)21-12-15-5-3-4-14(10-15)11-19/h3-10,13H,12H2,1-2H3
InChIKeyWXDVVEUEOPULTD-UHFFFAOYSA-N
MW279.34 g/mol
LogP4.04
Rot. Bonds4

About (3-cyanophenyl)methyl 4-propan-2-ylbenzoate

(3-cyanophenyl)methyl 4-propan-2-ylbenzoate (PubChem CID 7969143) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 4-propan-2-ylbenzoate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 4-propan-2-ylbenzoate
PubChem CID7969143
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name(3-cyanophenyl)methyl 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OCc2cccc(C#N)c2)cc1
InChIInChI=1S/C18H17NO2/c1-13(2)16-6-8-17(9-7-16)18(20)21-12-15-5-3-4-14(10-15)11-19/h3-10,13H,12H2,1-2H3
InChIKeyWXDVVEUEOPULTD-UHFFFAOYSA-N
XLogP4.04
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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(3-cyanophenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate
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(3-cyanophenyl)methyl 3-(dimethylsulfamoyl)benzoate
CID 7960623
(3-cyanophenyl)methyl 2-benzoylbenzoate
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(3-cyanophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7983583
(3-cyanophenyl)methyl 2-phenoxypropanoate
CID 24671771
(3-cyanophenyl)methyl 2,5-dimethylbenzoate
CID 8534932
(3-cyanophenyl)methyl 2-bromobenzoate
CID 7476786
(3-cyanophenyl)methyl 2-chloro-4,5-difluorobenzoate
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(3-cyanophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 4-propan-2-ylbenzoate?
The IUPAC name of (3-cyanophenyl)methyl 4-propan-2-ylbenzoate (CID 7969143) is (3-cyanophenyl)methyl 4-propan-2-ylbenzoate.
What is the SMILES notation for (3-cyanophenyl)methyl 4-propan-2-ylbenzoate?
The canonical SMILES for (3-cyanophenyl)methyl 4-propan-2-ylbenzoate is CC(C)c1ccc(C(=O)OCc2cccc(C#N)c2)cc1.
What is the InChIKey of (3-cyanophenyl)methyl 4-propan-2-ylbenzoate?
The InChIKey is WXDVVEUEOPULTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-13(2)16-6-8-17(9-7-16)18(20)21-12-15-5-3-4-14(10-15)11-19/h3-10,13H,12H2,1-2H3.
What are the key properties of (3-cyanophenyl)methyl 4-propan-2-ylbenzoate?
(3-cyanophenyl)methyl 4-propan-2-ylbenzoate has a molecular weight of 279.34 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl 4-propan-2-ylbenzoate is sourced from PubChem (CID 7969143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).