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

C16H17NO4 — CID 70200554

IUPAC2-[3-cyano-6-(4-methoxyphenyl)-2-oxocyclohexyl]acetic acid
SMILESCOc1ccc(C2CCC(C#N)C(=O)C2CC(=O)O)cc1
InChIInChI=1S/C16H17NO4/c1-21-12-5-2-10(3-6-12)13-7-4-11(9-17)16(20)14(13)8-15(18)19/h2-3,5-6,11,13-14H,4,7-8H2,1H3,(H,18,19)
InChIKeyUBBMXOKCKQCGHO-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.37
Rot. Bonds4

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

2-[3-cyano-6-(4-methoxyphenyl)-2-oxocyclohexyl]acetic acid (PubChem CID 70200554) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 2-[3-cyano-6-(4-methoxyphenyl)-2-oxocyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[3-cyano-6-(4-methoxyphenyl)-2-oxocyclohexyl]acetic acid
PubChem CID70200554
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name2-[3-cyano-6-(4-methoxyphenyl)-2-oxocyclohexyl]acetic acid
SMILESCOc1ccc(C2CCC(C#N)C(=O)C2CC(=O)O)cc1
InChIInChI=1S/C16H17NO4/c1-21-12-5-2-10(3-6-12)13-7-4-11(9-17)16(20)14(13)8-15(18)19/h2-3,5-6,11,13-14H,4,7-8H2,1H3,(H,18,19)
InChIKeyUBBMXOKCKQCGHO-UHFFFAOYSA-N
XLogP2.37
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

2-[3-cyano-6-(4-methoxyphenyl)-3-methyl-2-oxocyclohexyl]acetic acid
CID 70198080
2-(4-methoxyphenyl)cyclobutane-1-carbonitrile
CID 172635786
2-[(1S,2R)-2-(4-methoxyphenyl)cyclohexyl]sulfanylacetic acid
CID 125464157
2-(4-methoxyphenyl)cycloheptane-1-carbonitrile
CID 82242717
cis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 91536738
(3R,4R)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 7145970
(3S,4R)-4-(4-methoxyphenyl)-2-oxopiperidine-3-carboxylic acid
CID 140888273
1-methoxy-4-[2-(4-methoxyphenyl)cyclohexyl]benzene
CID 101244821
2,5-bis[3-(4-methoxyphenyl)-3-oxopropyl]cyclopentan-1-one
CID 24807933
2-[1-(2-cyano-5-methoxyphenyl)azetidin-3-yl]acetic acid
CID 81300146
(3R,4R)-4-(4-methoxyphenyl)-2-oxooxolane-3-carboxylic acid
CID 124842580
methyl 1-(cyanomethyl)-3-(4-methoxyphenyl)piperidine-4-carboxylate
CID 84757857

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-6-(4-methoxyphenyl)-2-oxocyclohexyl]acetic acid?
The IUPAC name of 2-[3-cyano-6-(4-methoxyphenyl)-2-oxocyclohexyl]acetic acid (CID 70200554) is 2-[3-cyano-6-(4-methoxyphenyl)-2-oxocyclohexyl]acetic acid.
What is the SMILES notation for 2-[3-cyano-6-(4-methoxyphenyl)-2-oxocyclohexyl]acetic acid?
The canonical SMILES for 2-[3-cyano-6-(4-methoxyphenyl)-2-oxocyclohexyl]acetic acid is COc1ccc(C2CCC(C#N)C(=O)C2CC(=O)O)cc1.
What is the InChIKey of 2-[3-cyano-6-(4-methoxyphenyl)-2-oxocyclohexyl]acetic acid?
The InChIKey is UBBMXOKCKQCGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-21-12-5-2-10(3-6-12)13-7-4-11(9-17)16(20)14(13)8-15(18)19/h2-3,5-6,11,13-14H,4,7-8H2,1H3,(H,18,19).
What are the key properties of 2-[3-cyano-6-(4-methoxyphenyl)-2-oxocyclohexyl]acetic acid?
2-[3-cyano-6-(4-methoxyphenyl)-2-oxocyclohexyl]acetic acid has a molecular weight of 287.31 g/mol, XLogP of 2.37, 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)-2-oxocyclohexyl]acetic acid is sourced from PubChem (CID 70200554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).