(3-cyanophenyl) 4-tert-butylbenzoate

C18H17NO2 — CID 18290142

IUPAC(3-cyanophenyl) 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)Oc2cccc(C#N)c2)cc1
InChIInChI=1S/C18H17NO2/c1-18(2,3)15-9-7-14(8-10-15)17(20)21-16-6-4-5-13(11-16)12-19/h4-11H,1-3H3
InChIKeyRQJFYGGRZHUCKS-UHFFFAOYSA-N
MW279.34 g/mol
LogP4.07
Rot. Bonds2

About (3-cyanophenyl) 4-tert-butylbenzoate

(3-cyanophenyl) 4-tert-butylbenzoate (PubChem CID 18290142) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is (3-cyanophenyl) 4-tert-butylbenzoate.

Molecular Properties

Compound Name(3-cyanophenyl) 4-tert-butylbenzoate
PubChem CID18290142
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name(3-cyanophenyl) 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)Oc2cccc(C#N)c2)cc1
InChIInChI=1S/C18H17NO2/c1-18(2,3)15-9-7-14(8-10-15)17(20)21-16-6-4-5-13(11-16)12-19/h4-11H,1-3H3
InChIKeyRQJFYGGRZHUCKS-UHFFFAOYSA-N
XLogP4.07
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-tert-butylbenzoyl)oxybenzoate
CID 4981580
[3-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate
CID 4241949
phenyl 4-tert-butylbenzoate
CID 733785
[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate
CID 19195068
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
(3-cyanophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 70522820
(3-acetamidophenyl) 3-cyanobenzoate
CID 8874059
3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 70550616
3-[(E)-3-(4-tert-butylphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 75459966
methyl 3-(3-cyanophenoxy)benzoate
CID 139818102
(4-ethylphenyl) 3-cyanobenzoate
CID 4814388
(5-bromonaphthalen-2-yl) 4-tert-butylbenzoate
CID 7314109

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl) 4-tert-butylbenzoate?
The IUPAC name of (3-cyanophenyl) 4-tert-butylbenzoate (CID 18290142) is (3-cyanophenyl) 4-tert-butylbenzoate.
What is the SMILES notation for (3-cyanophenyl) 4-tert-butylbenzoate?
The canonical SMILES for (3-cyanophenyl) 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)Oc2cccc(C#N)c2)cc1.
What is the InChIKey of (3-cyanophenyl) 4-tert-butylbenzoate?
The InChIKey is RQJFYGGRZHUCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-18(2,3)15-9-7-14(8-10-15)17(20)21-16-6-4-5-13(11-16)12-19/h4-11H,1-3H3.
What are the key properties of (3-cyanophenyl) 4-tert-butylbenzoate?
(3-cyanophenyl) 4-tert-butylbenzoate has a molecular weight of 279.34 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl) 4-tert-butylbenzoate is sourced from PubChem (CID 18290142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).