methyl 5-chloro-2-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxybenzoate

C20H28ClNO5 — CID 90273062

IUPACmethyl 5-chloro-2-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxybenzoate
SMILESCOC(=O)c1cc(Cl)cc(OC2CCC(NC(=O)OC(C)(C)C)CC2)c1C
InChIInChI=1S/C20H28ClNO5/c1-12-16(18(23)25-5)10-13(21)11-17(12)26-15-8-6-14(7-9-15)22-19(24)27-20(2,3)4/h10-11,14-15H,6-9H2,1-5H3,(H,22,24)
InChIKeyBUYAAKPSGHYUMN-UHFFFAOYSA-N
MW397.90 g/mol
LogP4.65
Rot. Bonds4

About methyl 5-chloro-2-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxybenzoate

methyl 5-chloro-2-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxybenzoate (PubChem CID 90273062) has the molecular formula C20H28ClNO5 and a molecular weight of 397.90 g/mol. Its IUPAC name is methyl 5-chloro-2-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxybenzoate
PubChem CID90273062
Molecular FormulaC20H28ClNO5
Molecular Weight397.90 g/mol
Exact Mass397.17
IUPAC Namemethyl 5-chloro-2-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxybenzoate
SMILESCOC(=O)c1cc(Cl)cc(OC2CCC(NC(=O)OC(C)(C)C)CC2)c1C
InChIInChI=1S/C20H28ClNO5/c1-12-16(18(23)25-5)10-13(21)11-17(12)26-15-8-6-14(7-9-15)22-19(24)27-20(2,3)4/h10-11,14-15H,6-9H2,1-5H3,(H,22,24)
InChIKeyBUYAAKPSGHYUMN-UHFFFAOYSA-N
XLogP4.65
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-chloro-2-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxybenzoate with MolForge

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Related Compounds

tert-butyl N-[4-[5-chloro-3-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methylcarbamoyl]-2-methylphenoxy]cyclohexyl]carbamate
CID 159951108
methyl 5-chloro-2-methyl-3-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]cyclobutyl]benzoate
CID 129109151
tert-butyl N-[(1R,3R)-3-(2-bromo-5-chloro-3-fluorophenoxy)cyclopentyl]carbamate
CID 170071286
methyl 5-bromo-2-methyl-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]benzoate
CID 161298109
methyl 5-chloro-2-cyclopropyloxybenzoate
CID 66846877
methyl 3-[4-(benzylcarbamoyl)cyclohexyl]oxy-5-chloro-2-methylbenzoate
CID 90273004
tert-butyl N-[4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluorophenoxy]cyclohexyl]carbamate
CID 59204998
methyl 3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-5-ethynyl-2-methylbenzoate
CID 90150901
tert-butyl N-[4-(4-formylphenoxy)cyclohexyl]carbamate
CID 164574099
tert-butyl N-[3-(5-chloro-2-methoxyanilino)cyclopentyl]carbamate
CID 103719625
tert-butyl N-(4-aminooxycyclohexyl)carbamate
CID 22408668
1-[5-chloro-2-methyl-3-(oxan-4-yloxy)phenyl]ethanone
CID 90278061

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxybenzoate?
The IUPAC name of methyl 5-chloro-2-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxybenzoate (CID 90273062) is methyl 5-chloro-2-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxybenzoate.
What is the SMILES notation for methyl 5-chloro-2-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxybenzoate?
The canonical SMILES for methyl 5-chloro-2-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxybenzoate is COC(=O)c1cc(Cl)cc(OC2CCC(NC(=O)OC(C)(C)C)CC2)c1C.
What is the InChIKey of methyl 5-chloro-2-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxybenzoate?
The InChIKey is BUYAAKPSGHYUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClNO5/c1-12-16(18(23)25-5)10-13(21)11-17(12)26-15-8-6-14(7-9-15)22-19(24)27-20(2,3)4/h10-11,14-15H,6-9H2,1-5H3,(H,22,24).
What are the key properties of methyl 5-chloro-2-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxybenzoate?
methyl 5-chloro-2-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxybenzoate has a molecular weight of 397.90 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxybenzoate is sourced from PubChem (CID 90273062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).