benzyl 4-[2-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-2-oxoethyl]cyclohexane-1-carboxylate

C28H28FNO4S — CID 70344357

IUPACbenzyl 4-[2-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-2-oxoethyl]cyclohexane-1-carboxylate
SMILESCSc1cccc(Oc2ncc(F)cc2C(=O)CC2CCC(C(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C28H28FNO4S/c1-35-24-9-5-8-23(16-24)34-27-25(15-22(29)17-30-27)26(31)14-19-10-12-21(13-11-19)28(32)33-18-20-6-3-2-4-7-20/h2-9,15-17,19,21H,10-14,18H2,1H3
InChIKeyDAPOGLGLIKYGPG-UHFFFAOYSA-N
MW493.60 g/mol
LogP6.86
Rot. Bonds9

About benzyl 4-[2-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-2-oxoethyl]cyclohexane-1-carboxylate

benzyl 4-[2-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-2-oxoethyl]cyclohexane-1-carboxylate (PubChem CID 70344357) has the molecular formula C28H28FNO4S and a molecular weight of 493.60 g/mol. Its IUPAC name is benzyl 4-[2-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-2-oxoethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-2-oxoethyl]cyclohexane-1-carboxylate
PubChem CID70344357
Molecular FormulaC28H28FNO4S
Molecular Weight493.60 g/mol
Exact Mass493.17
IUPAC Namebenzyl 4-[2-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-2-oxoethyl]cyclohexane-1-carboxylate
SMILESCSc1cccc(Oc2ncc(F)cc2C(=O)CC2CCC(C(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C28H28FNO4S/c1-35-24-9-5-8-23(16-24)34-27-25(15-22(29)17-30-27)26(31)14-19-10-12-21(13-11-19)28(32)33-18-20-6-3-2-4-7-20/h2-9,15-17,19,21H,10-14,18H2,1H3
InChIKeyDAPOGLGLIKYGPG-UHFFFAOYSA-N
XLogP6.86
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-Fluoro-2-(4-(methylsulfonyl)phenyl)-3-(3-pyridinyl)-4H-1-benzopyran-4-one
CID 9865453
3-(6-Methoxy-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one
CID 18324978
S-(4-methylphenyl) 2-phenoxypyridine-3-carbothioate
CID 335147
7-Fluoro-3-(6-methoxy-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one
CID 9910279
N-(1-Cyclohexylcarbonyl-piperidin-4-yl)-5-fluoro-2-(3-methylsulfanyl-phenoxy)-nicotinamide
CID 11294387
N-(1-Benzoyl-piperidin-4-yl)-5-fluoro-2-(3-methylsulfanyl-phenoxy)-nicotinamide
CID 11328787
2-[3-(Methylsulfanyl)phenoxy]-5-fluoronicotinic acid
CID 11391823
2-[4-[(3R)-3-[3-benzoyl-5-(trifluoromethyl)pyridin-2-yl]oxybutoxy]-2-methylphenyl]sulfanylacetic acid
CID 11409795
7-Fluoro-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylchromen-4-one
CID 18324965
3-(2-Fluoro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one
CID 18324971
3-(6-Fluoro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one
CID 18325004
6-Fluoro-3-(6-methoxy-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one
CID 18325037

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-2-oxoethyl]cyclohexane-1-carboxylate?
The IUPAC name of benzyl 4-[2-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-2-oxoethyl]cyclohexane-1-carboxylate (CID 70344357) is benzyl 4-[2-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-2-oxoethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-2-oxoethyl]cyclohexane-1-carboxylate?
The canonical SMILES for benzyl 4-[2-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-2-oxoethyl]cyclohexane-1-carboxylate is CSc1cccc(Oc2ncc(F)cc2C(=O)CC2CCC(C(=O)OCc3ccccc3)CC2)c1.
What is the InChIKey of benzyl 4-[2-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-2-oxoethyl]cyclohexane-1-carboxylate?
The InChIKey is DAPOGLGLIKYGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO4S/c1-35-24-9-5-8-23(16-24)34-27-25(15-22(29)17-30-27)26(31)14-19-10-12-21(13-11-19)28(32)33-18-20-6-3-2-4-7-20/h2-9,15-17,19,21H,10-14,18H2,1H3.
What are the key properties of benzyl 4-[2-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-2-oxoethyl]cyclohexane-1-carboxylate?
benzyl 4-[2-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-2-oxoethyl]cyclohexane-1-carboxylate has a molecular weight of 493.60 g/mol, XLogP of 6.86, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-2-oxoethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 70344357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).