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

C30H32FNO4S — CID 142991955

IUPACbenzyl 4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexane-1-carboxylate
SMILESCSc1cccc(Oc2ncc(F)cc2C(=O)CCCC2CCC(C(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C30H32FNO4S/c1-37-26-11-6-10-25(18-26)36-29-27(17-24(31)19-32-29)28(33)12-5-9-21-13-15-23(16-14-21)30(34)35-20-22-7-3-2-4-8-22/h2-4,6-8,10-11,17-19,21,23H,5,9,12-16,20H2,1H3
InChIKeyACGHGWHRHQFLOX-UHFFFAOYSA-N
MW521.65 g/mol
LogP7.64
Rot. Bonds11

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

benzyl 4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexane-1-carboxylate (PubChem CID 142991955) has the molecular formula C30H32FNO4S and a molecular weight of 521.65 g/mol. Its IUPAC name is benzyl 4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexane-1-carboxylate
PubChem CID142991955
Molecular FormulaC30H32FNO4S
Molecular Weight521.65 g/mol
Exact Mass521.20
IUPAC Namebenzyl 4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexane-1-carboxylate
SMILESCSc1cccc(Oc2ncc(F)cc2C(=O)CCCC2CCC(C(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C30H32FNO4S/c1-37-26-11-6-10-25(18-26)36-29-27(17-24(31)19-32-29)28(33)12-5-9-21-13-15-23(16-14-21)30(34)35-20-22-7-3-2-4-8-22/h2-4,6-8,10-11,17-19,21,23H,5,9,12-16,20H2,1H3
InChIKeyACGHGWHRHQFLOX-UHFFFAOYSA-N
XLogP7.64
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.65
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl 4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

7-Fluoro-3-(6-methoxy-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one
CID 9910279
5-fluoro-N-[4-[[2-(2-hydroxyethoxy)-3-methylbenzoyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
CID 11341883
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
5-fluoro-N-[4-[[2-(2-hydroxyethoxy)-4-methylbenzoyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
CID 11467023
6-Fluoro-3-(6-methoxy-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one
CID 18325037
5-Fluoro-2-(3-methylsulfanyl-phenoxy)-nicotinic acid ethyl ester
CID 21027706
Ethyl 2-[3-(ethylsulfanyl)phenoxy]-5-fluoronicotinate
CID 21877167
N-[4-[benzyl(fluoro)carbamoyl]cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
CID 21877196
cis-4-{[5-Fluoro-2-(3-methylsulfanyl-phenoxy)-pyridine-3-carbonyl]-amino}-cyclohexanecarboxylic acid
CID 21877199
1-[2-(4-Fluorophenoxy)-3-pyridinyl]-3-(4-methoxyphenyl)-1-propanone
CID 22612124
1-[2-(4-Fluorophenoxy)-3-pyridinyl]-2-phenylethanone
CID 22612158

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexane-1-carboxylate?
The IUPAC name of benzyl 4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexane-1-carboxylate (CID 142991955) is benzyl 4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexane-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexane-1-carboxylate?
The canonical SMILES for benzyl 4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexane-1-carboxylate is CSc1cccc(Oc2ncc(F)cc2C(=O)CCCC2CCC(C(=O)OCc3ccccc3)CC2)c1.
What is the InChIKey of benzyl 4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexane-1-carboxylate?
The InChIKey is ACGHGWHRHQFLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FNO4S/c1-37-26-11-6-10-25(18-26)36-29-27(17-24(31)19-32-29)28(33)12-5-9-21-13-15-23(16-14-21)30(34)35-20-22-7-3-2-4-8-22/h2-4,6-8,10-11,17-19,21,23H,5,9,12-16,20H2,1H3.
What are the key properties of benzyl 4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexane-1-carboxylate?
benzyl 4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexane-1-carboxylate has a molecular weight of 521.65 g/mol, XLogP of 7.64, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[5-fluoro-2-(3-methylsulfanylphenoxy)-3-pyridinyl]-4-oxobutyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 142991955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).