(6-fluoro-5-methyl-2-pyridinyl) 4-(4-methylcyclohexyl)benzoate

C20H22FNO2 — CID 54162824

IUPAC(6-fluoro-5-methyl-2-pyridinyl) 4-(4-methylcyclohexyl)benzoate
SMILESCc1ccc(OC(=O)c2ccc(C3CCC(C)CC3)cc2)nc1F
InChIInChI=1S/C20H22FNO2/c1-13-3-6-15(7-4-13)16-8-10-17(11-9-16)20(23)24-18-12-5-14(2)19(21)22-18/h5,8-13,15H,3-4,6-7H2,1-2H3
InChIKeyOPPPSJVQWOWOPM-UHFFFAOYSA-N
MW327.40 g/mol
LogP5.04
Rot. Bonds3

About (6-fluoro-5-methyl-2-pyridinyl) 4-(4-methylcyclohexyl)benzoate

(6-fluoro-5-methyl-2-pyridinyl) 4-(4-methylcyclohexyl)benzoate (PubChem CID 54162824) has the molecular formula C20H22FNO2 and a molecular weight of 327.40 g/mol. Its IUPAC name is (6-fluoro-5-methyl-2-pyridinyl) 4-(4-methylcyclohexyl)benzoate.

Molecular Properties

Compound Name(6-fluoro-5-methyl-2-pyridinyl) 4-(4-methylcyclohexyl)benzoate
PubChem CID54162824
Molecular FormulaC20H22FNO2
Molecular Weight327.40 g/mol
Exact Mass327.16
IUPAC Name(6-fluoro-5-methyl-2-pyridinyl) 4-(4-methylcyclohexyl)benzoate
SMILESCc1ccc(OC(=O)c2ccc(C3CCC(C)CC3)cc2)nc1F
InChIInChI=1S/C20H22FNO2/c1-13-3-6-15(7-4-13)16-8-10-17(11-9-16)20(23)24-18-12-5-14(2)19(21)22-18/h5,8-13,15H,3-4,6-7H2,1-2H3
InChIKeyOPPPSJVQWOWOPM-UHFFFAOYSA-N
XLogP5.04
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.40
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-(4,6-Diphenyl-pyridin-2-yloxy)-2-methyl-hexanoic acid
CID 9976757
6-[4-(2-Fluoro-phenyl)-6-phenyl-pyridin-2-yloxy]-hexanoic acid
CID 9999755
6-[6-Phenyl-4-(4-trifluoromethyl-phenyl)-pyridin-2-yloxy]-hexanoic acid
CID 10071290
2-Methyl-6-(6-phenyl-4-p-tolyl-pyridin-2-yloxy)-hexanoic acid
CID 10091738
6-{[6-(4-Fluorophenyl)-4-phenylpyridin-2-YL]oxy}hexanoic acid
CID 10362331
6-(4-Phenyl-6-p-tolyl-pyridin-2-yloxy)-hexanoic acid
CID 10407131
6-[6-(2-Fluoro-phenyl)-4-phenyl-pyridin-2-yloxy]-2-methyl-hexanoic acid
CID 10430674
6-(4,6-Diphenyl-pyridin-2-yloxy)-hexanoic acid methyl ester
CID 14946858
6-[4-Phenyl-6-(4-trifluoromethyl-phenyl)-pyridin-2-yloxy]-hexanoic acid
CID 9980059
(3-Cyano-4,6-dimethyl-2-pyridinyl) 2,6-difluorobenzoate
CID 2726029
Benzoic acid 3-(6-methyl-pyridin-2-ylethynyl)-phenyl ester
CID 44392391
3-Methoxy-benzoic acid 3-(6-methyl-pyridin-2-ylethynyl)-phenyl ester
CID 44392406

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-5-methyl-2-pyridinyl) 4-(4-methylcyclohexyl)benzoate?
The IUPAC name of (6-fluoro-5-methyl-2-pyridinyl) 4-(4-methylcyclohexyl)benzoate (CID 54162824) is (6-fluoro-5-methyl-2-pyridinyl) 4-(4-methylcyclohexyl)benzoate.
What is the SMILES notation for (6-fluoro-5-methyl-2-pyridinyl) 4-(4-methylcyclohexyl)benzoate?
The canonical SMILES for (6-fluoro-5-methyl-2-pyridinyl) 4-(4-methylcyclohexyl)benzoate is Cc1ccc(OC(=O)c2ccc(C3CCC(C)CC3)cc2)nc1F.
What is the InChIKey of (6-fluoro-5-methyl-2-pyridinyl) 4-(4-methylcyclohexyl)benzoate?
The InChIKey is OPPPSJVQWOWOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO2/c1-13-3-6-15(7-4-13)16-8-10-17(11-9-16)20(23)24-18-12-5-14(2)19(21)22-18/h5,8-13,15H,3-4,6-7H2,1-2H3.
What are the key properties of (6-fluoro-5-methyl-2-pyridinyl) 4-(4-methylcyclohexyl)benzoate?
(6-fluoro-5-methyl-2-pyridinyl) 4-(4-methylcyclohexyl)benzoate has a molecular weight of 327.40 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-5-methyl-2-pyridinyl) 4-(4-methylcyclohexyl)benzoate is sourced from PubChem (CID 54162824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).