3-(2-cyano-4-methylphenyl)-5-(1-hydroxypropan-2-yloxy)benzoic acid

C18H17NO4 — CID 67523195

IUPAC3-(2-cyano-4-methylphenyl)-5-(1-hydroxypropan-2-yloxy)benzoic acid
SMILESCc1ccc(-c2cc(OC(C)CO)cc(C(=O)O)c2)c(C#N)c1
InChIInChI=1S/C18H17NO4/c1-11-3-4-17(15(5-11)9-19)13-6-14(18(21)22)8-16(7-13)23-12(2)10-20/h3-8,12,20H,10H2,1-2H3,(H,21,22)
InChIKeyUPOLWTOKCOODOG-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.99
Rot. Bonds5

About 3-(2-cyano-4-methylphenyl)-5-(1-hydroxypropan-2-yloxy)benzoic acid

3-(2-cyano-4-methylphenyl)-5-(1-hydroxypropan-2-yloxy)benzoic acid (PubChem CID 67523195) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-(2-cyano-4-methylphenyl)-5-(1-hydroxypropan-2-yloxy)benzoic acid.

Molecular Properties

Compound Name3-(2-cyano-4-methylphenyl)-5-(1-hydroxypropan-2-yloxy)benzoic acid
PubChem CID67523195
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name3-(2-cyano-4-methylphenyl)-5-(1-hydroxypropan-2-yloxy)benzoic acid
SMILESCc1ccc(-c2cc(OC(C)CO)cc(C(=O)O)c2)c(C#N)c1
InChIInChI=1S/C18H17NO4/c1-11-3-4-17(15(5-11)9-19)13-6-14(18(21)22)8-16(7-13)23-12(2)10-20/h3-8,12,20H,10H2,1-2H3,(H,21,22)
InChIKeyUPOLWTOKCOODOG-UHFFFAOYSA-N
XLogP2.99
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-4-methylphenyl)-5-(1-hydroxypropan-2-yloxy)benzoic acid?
The IUPAC name of 3-(2-cyano-4-methylphenyl)-5-(1-hydroxypropan-2-yloxy)benzoic acid (CID 67523195) is 3-(2-cyano-4-methylphenyl)-5-(1-hydroxypropan-2-yloxy)benzoic acid.
What is the SMILES notation for 3-(2-cyano-4-methylphenyl)-5-(1-hydroxypropan-2-yloxy)benzoic acid?
The canonical SMILES for 3-(2-cyano-4-methylphenyl)-5-(1-hydroxypropan-2-yloxy)benzoic acid is Cc1ccc(-c2cc(OC(C)CO)cc(C(=O)O)c2)c(C#N)c1.
What is the InChIKey of 3-(2-cyano-4-methylphenyl)-5-(1-hydroxypropan-2-yloxy)benzoic acid?
The InChIKey is UPOLWTOKCOODOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-11-3-4-17(15(5-11)9-19)13-6-14(18(21)22)8-16(7-13)23-12(2)10-20/h3-8,12,20H,10H2,1-2H3,(H,21,22).
What are the key properties of 3-(2-cyano-4-methylphenyl)-5-(1-hydroxypropan-2-yloxy)benzoic acid?
3-(2-cyano-4-methylphenyl)-5-(1-hydroxypropan-2-yloxy)benzoic acid has a molecular weight of 311.34 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-4-methylphenyl)-5-(1-hydroxypropan-2-yloxy)benzoic acid is sourced from PubChem (CID 67523195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).