(4-propoxyphenyl) 3-cyanobenzoate

C17H15NO3 — CID 7747650

IUPAC(4-propoxyphenyl) 3-cyanobenzoate
SMILESCCCOc1ccc(OC(=O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C17H15NO3/c1-2-10-20-15-6-8-16(9-7-15)21-17(19)14-5-3-4-13(11-14)12-18/h3-9,11H,2,10H2,1H3
InChIKeyWUBOJIBBTJCABY-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.57
Rot. Bonds5

About (4-propoxyphenyl) 3-cyanobenzoate

(4-propoxyphenyl) 3-cyanobenzoate (PubChem CID 7747650) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is (4-propoxyphenyl) 3-cyanobenzoate.

Molecular Properties

Compound Name(4-propoxyphenyl) 3-cyanobenzoate
PubChem CID7747650
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name(4-propoxyphenyl) 3-cyanobenzoate
SMILESCCCOc1ccc(OC(=O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C17H15NO3/c1-2-10-20-15-6-8-16(9-7-15)21-17(19)14-5-3-4-13(11-14)12-18/h3-9,11H,2,10H2,1H3
InChIKeyWUBOJIBBTJCABY-UHFFFAOYSA-N
XLogP3.57
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-ethylphenyl) 3-cyanobenzoate
CID 4814388
(2-propoxyphenyl) 3-cyanobenzoate
CID 8697756
propyl 3-cyanobenzoate
CID 43389575
3-cyano-N-(4-propoxyphenyl)benzamide
CID 62328524
(4-propoxyphenyl) 3-(methoxymethyl)benzoate
CID 55382877
(4-methoxyphenyl) 3-butoxybenzoate
CID 23012333
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate
CID 17161878
propyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17169670
(4-cyanophenyl) 3-methoxybenzoate
CID 532539
[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894
(4-iodophenyl) 3-butoxybenzoate
CID 17086611
propyl 3-[4-(2-methoxyethoxy)benzoyl]oxybenzoate
CID 17169702

Frequently Asked Questions

What is the IUPAC name of (4-propoxyphenyl) 3-cyanobenzoate?
The IUPAC name of (4-propoxyphenyl) 3-cyanobenzoate (CID 7747650) is (4-propoxyphenyl) 3-cyanobenzoate.
What is the SMILES notation for (4-propoxyphenyl) 3-cyanobenzoate?
The canonical SMILES for (4-propoxyphenyl) 3-cyanobenzoate is CCCOc1ccc(OC(=O)c2cccc(C#N)c2)cc1.
What is the InChIKey of (4-propoxyphenyl) 3-cyanobenzoate?
The InChIKey is WUBOJIBBTJCABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-2-10-20-15-6-8-16(9-7-15)21-17(19)14-5-3-4-13(11-14)12-18/h3-9,11H,2,10H2,1H3.
What are the key properties of (4-propoxyphenyl) 3-cyanobenzoate?
(4-propoxyphenyl) 3-cyanobenzoate has a molecular weight of 281.31 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propoxyphenyl) 3-cyanobenzoate is sourced from PubChem (CID 7747650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).