tert-butyl 5-chloro-2-fluoro-4-[(2-methylcyclohexyl)methoxy]benzoate

C19H26ClFO3 — CID 86703745

IUPACtert-butyl 5-chloro-2-fluoro-4-[(2-methylcyclohexyl)methoxy]benzoate
SMILESCC1CCCCC1COc1cc(F)c(C(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C19H26ClFO3/c1-12-7-5-6-8-13(12)11-23-17-10-16(21)14(9-15(17)20)18(22)24-19(2,3)4/h9-10,12-13H,5-8,11H2,1-4H3
InChIKeyUIKDRQUZHRSAIS-UHFFFAOYSA-N
MW356.87 g/mol
LogP5.64
Rot. Bonds4

About tert-butyl 5-chloro-2-fluoro-4-[(2-methylcyclohexyl)methoxy]benzoate

tert-butyl 5-chloro-2-fluoro-4-[(2-methylcyclohexyl)methoxy]benzoate (PubChem CID 86703745) has the molecular formula C19H26ClFO3 and a molecular weight of 356.87 g/mol. Its IUPAC name is tert-butyl 5-chloro-2-fluoro-4-[(2-methylcyclohexyl)methoxy]benzoate.

Molecular Properties

Compound Nametert-butyl 5-chloro-2-fluoro-4-[(2-methylcyclohexyl)methoxy]benzoate
PubChem CID86703745
Molecular FormulaC19H26ClFO3
Molecular Weight356.87 g/mol
Exact Mass356.16
IUPAC Nametert-butyl 5-chloro-2-fluoro-4-[(2-methylcyclohexyl)methoxy]benzoate
SMILESCC1CCCCC1COc1cc(F)c(C(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C19H26ClFO3/c1-12-7-5-6-8-13(12)11-23-17-10-16(21)14(9-15(17)20)18(22)24-19(2,3)4/h9-10,12-13H,5-8,11H2,1-4H3
InChIKeyUIKDRQUZHRSAIS-UHFFFAOYSA-N
XLogP5.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.87
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 5-chloro-2-fluoro-4-[(2-methylcyclohexyl)methoxy]benzoate with MolForge

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Related Compounds

tert-butyl 5-chloro-2-fluoro-4-(piperidin-3-ylmethoxy)benzoate
CID 174800043
tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-chloro-2-fluorobenzoate
CID 90016248
tert-butyl 3-[[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]azetidine-1-carboxylate
CID 118110910
tert-butyl 5-chloro-2-fluoro-4-(2-piperidin-4-ylethoxy)benzoate
CID 174800125
tert-butyl 4-(cyclopentylmethoxy)-2-fluoro-5-methylbenzoate
CID 167488791
tert-butyl 4-[(1-benzylpiperidin-4-yl)methoxy]-5-chloro-2-fluorobenzoate
CID 118110654
tert-butyl 5-cyclopropyl-2-fluoro-4-(3-tricyclo[5.3.1.04,9]undecanylmethoxy)benzoate
CID 130457741
tert-butyl 4-[(2R,3R)-1-benzyl-2-methylpiperidin-3-yl]oxy-5-chloro-2-fluorobenzoate
CID 122699924
tert-butyl 2-[[2-chloro-5-fluoro-4-(methylsulfanylcarbamoyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 145131964
4-(6-bicyclo[3.1.0]hexanylmethoxy)-5-chloro-2-fluorobenzoic acid
CID 140665983
benzyl (2S,5R)-5-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylpiperidine-1-carboxylate
CID 118120376
tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoate
CID 90015935

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-2-fluoro-4-[(2-methylcyclohexyl)methoxy]benzoate?
The IUPAC name of tert-butyl 5-chloro-2-fluoro-4-[(2-methylcyclohexyl)methoxy]benzoate (CID 86703745) is tert-butyl 5-chloro-2-fluoro-4-[(2-methylcyclohexyl)methoxy]benzoate.
What is the SMILES notation for tert-butyl 5-chloro-2-fluoro-4-[(2-methylcyclohexyl)methoxy]benzoate?
The canonical SMILES for tert-butyl 5-chloro-2-fluoro-4-[(2-methylcyclohexyl)methoxy]benzoate is CC1CCCCC1COc1cc(F)c(C(=O)OC(C)(C)C)cc1Cl.
What is the InChIKey of tert-butyl 5-chloro-2-fluoro-4-[(2-methylcyclohexyl)methoxy]benzoate?
The InChIKey is UIKDRQUZHRSAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClFO3/c1-12-7-5-6-8-13(12)11-23-17-10-16(21)14(9-15(17)20)18(22)24-19(2,3)4/h9-10,12-13H,5-8,11H2,1-4H3.
What are the key properties of tert-butyl 5-chloro-2-fluoro-4-[(2-methylcyclohexyl)methoxy]benzoate?
tert-butyl 5-chloro-2-fluoro-4-[(2-methylcyclohexyl)methoxy]benzoate has a molecular weight of 356.87 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-2-fluoro-4-[(2-methylcyclohexyl)methoxy]benzoate is sourced from PubChem (CID 86703745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).