5-(3-cyanophenyl)-2-propoxybenzoic acid

C17H15NO3 — CID 69110749

IUPAC5-(3-cyanophenyl)-2-propoxybenzoic acid
SMILESCCCOc1ccc(-c2cccc(C#N)c2)cc1C(=O)O
InChIInChI=1S/C17H15NO3/c1-2-8-21-16-7-6-14(10-15(16)17(19)20)13-5-3-4-12(9-13)11-18/h3-7,9-10H,2,8H2,1H3,(H,19,20)
InChIKeyRZKCTHJTHRYJGK-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.71
Rot. Bonds5

About 5-(3-cyanophenyl)-2-propoxybenzoic acid

5-(3-cyanophenyl)-2-propoxybenzoic acid (PubChem CID 69110749) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 5-(3-cyanophenyl)-2-propoxybenzoic acid.

Molecular Properties

Compound Name5-(3-cyanophenyl)-2-propoxybenzoic acid
PubChem CID69110749
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name5-(3-cyanophenyl)-2-propoxybenzoic acid
SMILESCCCOc1ccc(-c2cccc(C#N)c2)cc1C(=O)O
InChIInChI=1S/C17H15NO3/c1-2-8-21-16-7-6-14(10-15(16)17(19)20)13-5-3-4-12(9-13)11-18/h3-7,9-10H,2,8H2,1H3,(H,19,20)
InChIKeyRZKCTHJTHRYJGK-UHFFFAOYSA-N
XLogP3.71
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-propan-2-ylphenyl)-2-propoxybenzoic acid
CID 69114760
5-cyano-2-ethoxybenzoic acid
CID 51712745
2-ethoxy-5-(3-fluoro-4-propoxyphenyl)benzoic acid
CID 69110371
5-(3-chloro-4-fluorophenyl)-2-propoxybenzoic acid
CID 69110744
3-[(3-cyanobenzoyl)amino]-4-propoxybenzoic acid
CID 110493770
2-[2-(3-cyanophenoxy)ethoxy]benzoic acid
CID 43532247
5-iodo-2-propoxybenzoic acid
CID 10804556
(2-propoxyphenyl) 3-cyanobenzoate
CID 8697756
N'-(3-cyanobenzoyl)-3-methoxy-4-propoxybenzohydrazide
CID 9440251
3-(3-acetyl-4-methylphenyl)benzonitrile
CID 70243297
ethyl 4-(3-cyanophenyl)benzoate
CID 71764677
5-(cyanomethylsulfamoyl)-2-propoxybenzoic acid
CID 61209613

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyanophenyl)-2-propoxybenzoic acid?
The IUPAC name of 5-(3-cyanophenyl)-2-propoxybenzoic acid (CID 69110749) is 5-(3-cyanophenyl)-2-propoxybenzoic acid.
What is the SMILES notation for 5-(3-cyanophenyl)-2-propoxybenzoic acid?
The canonical SMILES for 5-(3-cyanophenyl)-2-propoxybenzoic acid is CCCOc1ccc(-c2cccc(C#N)c2)cc1C(=O)O.
What is the InChIKey of 5-(3-cyanophenyl)-2-propoxybenzoic acid?
The InChIKey is RZKCTHJTHRYJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-2-8-21-16-7-6-14(10-15(16)17(19)20)13-5-3-4-12(9-13)11-18/h3-7,9-10H,2,8H2,1H3,(H,19,20).
What are the key properties of 5-(3-cyanophenyl)-2-propoxybenzoic acid?
5-(3-cyanophenyl)-2-propoxybenzoic acid has a molecular weight of 281.31 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyanophenyl)-2-propoxybenzoic acid is sourced from PubChem (CID 69110749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).