tert-butyl N-[4-[5-chloro-3-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methylcarbamoyl]-2-methylphenoxy]cyclohexyl]carbamate

C28H37ClN2O5 — CID 159951108

IUPACtert-butyl N-[4-[5-chloro-3-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methylcarbamoyl]-2-methylphenoxy]cyclohexyl]carbamate
SMILESCC1=CC(=O)C(CNC(=O)c2cc(Cl)cc(OC3CCC(NC(=O)OC(C)(C)C)CC3)c2C)=C(C)C1
InChIInChI=1S/C28H37ClN2O5/c1-16-11-17(2)23(24(32)12-16)15-30-26(33)22-13-19(29)14-25(18(22)3)35-21-9-7-20(8-10-21)31-27(34)36-28(4,5)6/h12-14,20-21H,7-11,15H2,1-6H3,(H,30,33)(H,31,34)
InChIKeyOCCXIFMWKUMIRO-UHFFFAOYSA-N
MW517.07 g/mol
LogP5.83
Rot. Bonds6

About tert-butyl N-[4-[5-chloro-3-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methylcarbamoyl]-2-methylphenoxy]cyclohexyl]carbamate

tert-butyl N-[4-[5-chloro-3-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methylcarbamoyl]-2-methylphenoxy]cyclohexyl]carbamate (PubChem CID 159951108) has the molecular formula C28H37ClN2O5 and a molecular weight of 517.07 g/mol. Its IUPAC name is tert-butyl N-[4-[5-chloro-3-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methylcarbamoyl]-2-methylphenoxy]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[5-chloro-3-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methylcarbamoyl]-2-methylphenoxy]cyclohexyl]carbamate
PubChem CID159951108
Molecular FormulaC28H37ClN2O5
Molecular Weight517.07 g/mol
Exact Mass516.24
IUPAC Nametert-butyl N-[4-[5-chloro-3-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methylcarbamoyl]-2-methylphenoxy]cyclohexyl]carbamate
SMILESCC1=CC(=O)C(CNC(=O)c2cc(Cl)cc(OC3CCC(NC(=O)OC(C)(C)C)CC3)c2C)=C(C)C1
InChIInChI=1S/C28H37ClN2O5/c1-16-11-17(2)23(24(32)12-16)15-30-26(33)22-13-19(29)14-25(18(22)3)35-21-9-7-20(8-10-21)31-27(34)36-28(4,5)6/h12-14,20-21H,7-11,15H2,1-6H3,(H,30,33)(H,31,34)
InChIKeyOCCXIFMWKUMIRO-UHFFFAOYSA-N
XLogP5.83
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.07
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[4-[5-chloro-3-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methylcarbamoyl]-2-methylphenoxy]cyclohexyl]carbamate with MolForge

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Related Compounds

methyl 5-chloro-2-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxybenzoate
CID 90273062
tert-butyl N-[(1R,3R)-3-(2-bromo-5-chloro-3-fluorophenoxy)cyclopentyl]carbamate
CID 170071286
tert-butyl N-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]carbamate
CID 75480519
methyl 5-chloro-2-methyl-3-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]cyclobutyl]benzoate
CID 129109151
tert-butyl N-[4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluorophenoxy]cyclohexyl]carbamate
CID 59204998
tert-butyl N-[4-[(2,4,5-trimethylphenyl)methylamino]cyclohexyl]carbamate
CID 113240121
tert-butyl N-[4-[(3-chlorophenyl)methylamino]cyclohexyl]carbamate
CID 86277390
tert-butyl N-[4-[2-[4-(2,5-dichlorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]carbamate
CID 66627799
tert-butyl N-[4-[[(2-chloro-5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexyl]carbamate
CID 142991989
tert-butyl N-[3-(2,4,6-trichloroanilino)cyclobutyl]carbamate
CID 103759373
tert-butyl N-[(3R)-1-[(1R,2R)-6-chloro-2-hydroxy-4-methoxy-2,3-dihydro-1H-inden-1-yl]piperidin-3-yl]carbamate
CID 153283796
tert-butyl N-[4-(4-formylphenoxy)cyclohexyl]carbamate
CID 164574099

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[5-chloro-3-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methylcarbamoyl]-2-methylphenoxy]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[5-chloro-3-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methylcarbamoyl]-2-methylphenoxy]cyclohexyl]carbamate (CID 159951108) is tert-butyl N-[4-[5-chloro-3-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methylcarbamoyl]-2-methylphenoxy]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[5-chloro-3-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methylcarbamoyl]-2-methylphenoxy]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[5-chloro-3-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methylcarbamoyl]-2-methylphenoxy]cyclohexyl]carbamate is CC1=CC(=O)C(CNC(=O)c2cc(Cl)cc(OC3CCC(NC(=O)OC(C)(C)C)CC3)c2C)=C(C)C1.
What is the InChIKey of tert-butyl N-[4-[5-chloro-3-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methylcarbamoyl]-2-methylphenoxy]cyclohexyl]carbamate?
The InChIKey is OCCXIFMWKUMIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN2O5/c1-16-11-17(2)23(24(32)12-16)15-30-26(33)22-13-19(29)14-25(18(22)3)35-21-9-7-20(8-10-21)31-27(34)36-28(4,5)6/h12-14,20-21H,7-11,15H2,1-6H3,(H,30,33)(H,31,34).
What are the key properties of tert-butyl N-[4-[5-chloro-3-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methylcarbamoyl]-2-methylphenoxy]cyclohexyl]carbamate?
tert-butyl N-[4-[5-chloro-3-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methylcarbamoyl]-2-methylphenoxy]cyclohexyl]carbamate has a molecular weight of 517.07 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[5-chloro-3-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methylcarbamoyl]-2-methylphenoxy]cyclohexyl]carbamate is sourced from PubChem (CID 159951108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).