2-[3-cyano-6-(4-methoxyphenyl)-3-methyl-2-oxocyclohexyl]acetic acid

C17H19NO4 — CID 70198080

IUPAC2-[3-cyano-6-(4-methoxyphenyl)-3-methyl-2-oxocyclohexyl]acetic acid
SMILESCOc1ccc(C2CCC(C)(C#N)C(=O)C2CC(=O)O)cc1
InChIInChI=1S/C17H19NO4/c1-17(10-18)8-7-13(14(16(17)21)9-15(19)20)11-3-5-12(22-2)6-4-11/h3-6,13-14H,7-9H2,1-2H3,(H,19,20)
InChIKeyWTGOFUHWCBGMNV-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.76
Rot. Bonds4

About 2-[3-cyano-6-(4-methoxyphenyl)-3-methyl-2-oxocyclohexyl]acetic acid

2-[3-cyano-6-(4-methoxyphenyl)-3-methyl-2-oxocyclohexyl]acetic acid (PubChem CID 70198080) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-[3-cyano-6-(4-methoxyphenyl)-3-methyl-2-oxocyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[3-cyano-6-(4-methoxyphenyl)-3-methyl-2-oxocyclohexyl]acetic acid
PubChem CID70198080
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name2-[3-cyano-6-(4-methoxyphenyl)-3-methyl-2-oxocyclohexyl]acetic acid
SMILESCOc1ccc(C2CCC(C)(C#N)C(=O)C2CC(=O)O)cc1
InChIInChI=1S/C17H19NO4/c1-17(10-18)8-7-13(14(16(17)21)9-15(19)20)11-3-5-12(22-2)6-4-11/h3-6,13-14H,7-9H2,1-2H3,(H,19,20)
InChIKeyWTGOFUHWCBGMNV-UHFFFAOYSA-N
XLogP2.76
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-6-(4-methoxyphenyl)-3-methyl-2-oxocyclohexyl]acetic acid?
The IUPAC name of 2-[3-cyano-6-(4-methoxyphenyl)-3-methyl-2-oxocyclohexyl]acetic acid (CID 70198080) is 2-[3-cyano-6-(4-methoxyphenyl)-3-methyl-2-oxocyclohexyl]acetic acid.
What is the SMILES notation for 2-[3-cyano-6-(4-methoxyphenyl)-3-methyl-2-oxocyclohexyl]acetic acid?
The canonical SMILES for 2-[3-cyano-6-(4-methoxyphenyl)-3-methyl-2-oxocyclohexyl]acetic acid is COc1ccc(C2CCC(C)(C#N)C(=O)C2CC(=O)O)cc1.
What is the InChIKey of 2-[3-cyano-6-(4-methoxyphenyl)-3-methyl-2-oxocyclohexyl]acetic acid?
The InChIKey is WTGOFUHWCBGMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-17(10-18)8-7-13(14(16(17)21)9-15(19)20)11-3-5-12(22-2)6-4-11/h3-6,13-14H,7-9H2,1-2H3,(H,19,20).
What are the key properties of 2-[3-cyano-6-(4-methoxyphenyl)-3-methyl-2-oxocyclohexyl]acetic acid?
2-[3-cyano-6-(4-methoxyphenyl)-3-methyl-2-oxocyclohexyl]acetic acid has a molecular weight of 301.34 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-6-(4-methoxyphenyl)-3-methyl-2-oxocyclohexyl]acetic acid is sourced from PubChem (CID 70198080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).