(2-propoxyphenyl) 3-cyanobenzoate

C17H15NO3 — CID 8697756

IUPAC(2-propoxyphenyl) 3-cyanobenzoate
SMILESCCCOc1ccccc1OC(=O)c1cccc(C#N)c1
InChIInChI=1S/C17H15NO3/c1-2-10-20-15-8-3-4-9-16(15)21-17(19)14-7-5-6-13(11-14)12-18/h3-9,11H,2,10H2,1H3
InChIKeySAKTVQZCTWHIIK-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.57
Rot. Bonds5

About (2-propoxyphenyl) 3-cyanobenzoate

(2-propoxyphenyl) 3-cyanobenzoate (PubChem CID 8697756) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is (2-propoxyphenyl) 3-cyanobenzoate.

Molecular Properties

Compound Name(2-propoxyphenyl) 3-cyanobenzoate
PubChem CID8697756
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name(2-propoxyphenyl) 3-cyanobenzoate
SMILESCCCOc1ccccc1OC(=O)c1cccc(C#N)c1
InChIInChI=1S/C17H15NO3/c1-2-10-20-15-8-3-4-9-16(15)21-17(19)14-7-5-6-13(11-14)12-18/h3-9,11H,2,10H2,1H3
InChIKeySAKTVQZCTWHIIK-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-propoxyphenyl) 3-cyanobenzoate
CID 7747650
propyl 3-cyanobenzoate
CID 43389575
(4-ethylphenyl) 3-cyanobenzoate
CID 4814388
N'-(3-cyanobenzoyl)-3-methoxy-4-propoxybenzohydrazide
CID 9440251
(4-cyano-2-ethoxyphenyl) 3-methylbenzoate
CID 2974964
2-(3-propoxybenzoyl)oxybenzoic acid
CID 54854800
(2-ethoxyphenyl) 3-methoxybenzoate
CID 19184767
3-cyano-N-(4-propoxyphenyl)benzamide
CID 62328524
3-[(3-cyanobenzoyl)amino]-4-propoxybenzoic acid
CID 110493770
5-(3-cyanophenyl)-2-propoxybenzoic acid
CID 69110749
4-butoxy-N'-(3-cyanobenzoyl)-3-methoxybenzohydrazide
CID 9440115
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-methoxy-4-propoxybenzoate
CID 7278196

Frequently Asked Questions

What is the IUPAC name of (2-propoxyphenyl) 3-cyanobenzoate?
The IUPAC name of (2-propoxyphenyl) 3-cyanobenzoate (CID 8697756) is (2-propoxyphenyl) 3-cyanobenzoate.
What is the SMILES notation for (2-propoxyphenyl) 3-cyanobenzoate?
The canonical SMILES for (2-propoxyphenyl) 3-cyanobenzoate is CCCOc1ccccc1OC(=O)c1cccc(C#N)c1.
What is the InChIKey of (2-propoxyphenyl) 3-cyanobenzoate?
The InChIKey is SAKTVQZCTWHIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-2-10-20-15-8-3-4-9-16(15)21-17(19)14-7-5-6-13(11-14)12-18/h3-9,11H,2,10H2,1H3.
What are the key properties of (2-propoxyphenyl) 3-cyanobenzoate?
(2-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 (2-propoxyphenyl) 3-cyanobenzoate is sourced from PubChem (CID 8697756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).