tert-butyl N-[5-(4,5-dichloro-2-prop-2-enoxyphenyl)-5-oxopentyl]-N-methylcarbamate;ethane

C22H33Cl2NO4 — CID 156723244

IUPACtert-butyl N-[5-(4,5-dichloro-2-prop-2-enoxyphenyl)-5-oxopentyl]-N-methylcarbamate;ethane
SMILESC=CCOc1cc(Cl)c(Cl)cc1C(=O)CCCCN(C)C(=O)OC(C)(C)C.CC
InChIInChI=1S/C20H27Cl2NO4.C2H6/c1-6-11-26-18-13-16(22)15(21)12-14(18)17(24)9-7-8-10-23(5)19(25)27-20(2,3)4;1-2/h6,12-13H,1,7-11H2,2-5H3;1-2H3
InChIKeyDAIKSHQXKXEOLT-UHFFFAOYSA-N
MW446.42 g/mol
LogP6.80
Rot. Bonds9

About tert-butyl N-[5-(4,5-dichloro-2-prop-2-enoxyphenyl)-5-oxopentyl]-N-methylcarbamate;ethane

tert-butyl N-[5-(4,5-dichloro-2-prop-2-enoxyphenyl)-5-oxopentyl]-N-methylcarbamate;ethane (PubChem CID 156723244) has the molecular formula C22H33Cl2NO4 and a molecular weight of 446.42 g/mol. Its IUPAC name is tert-butyl N-[5-(4,5-dichloro-2-prop-2-enoxyphenyl)-5-oxopentyl]-N-methylcarbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[5-(4,5-dichloro-2-prop-2-enoxyphenyl)-5-oxopentyl]-N-methylcarbamate;ethane
PubChem CID156723244
Molecular FormulaC22H33Cl2NO4
Molecular Weight446.42 g/mol
Exact Mass445.18
IUPAC Nametert-butyl N-[5-(4,5-dichloro-2-prop-2-enoxyphenyl)-5-oxopentyl]-N-methylcarbamate;ethane
SMILESC=CCOc1cc(Cl)c(Cl)cc1C(=O)CCCCN(C)C(=O)OC(C)(C)C.CC
InChIInChI=1S/C20H27Cl2NO4.C2H6/c1-6-11-26-18-13-16(22)15(21)12-14(18)17(24)9-7-8-10-23(5)19(25)27-20(2,3)4;1-2/h6,12-13H,1,7-11H2,2-5H3;1-2H3
InChIKeyDAIKSHQXKXEOLT-UHFFFAOYSA-N
XLogP6.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.42
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[5-(4-bromo-2-chloro-5-methoxyanilino)-5-oxopentyl]-N-methylcarbamate
CID 129032587
tert-butyl N-methyl-N-pent-4-enylcarbamate
CID 20756745
tert-butyl 5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 163409952
tert-butyl N-[4-(4-bromo-2-chloro-5-methoxyanilino)-4-oxobutyl]-N-methylcarbamate
CID 129032583
tert-butyl N-[4-(4-methoxyphenyl)-4-oxobutyl]-N-methylcarbamate
CID 138972967
tert-butyl N-(9-bromononyl)-N-methylcarbamate
CID 166638484
methyl 8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octanoate
CID 139703112
tert-butyl 3-[(tert-butylsulfanylamino)-(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]azetidine-1-carboxylate
CID 156723123
tert-butyl N-[3-(4-formylphenoxy)propyl]-N-methylcarbamate
CID 157022008
tert-butyl N-[4-(dimethylamino)-4-oxobutyl]-N-methylcarbamate
CID 19757668
tert-butyl N-methyl-N-(5-methyl-4-oxohex-5-enyl)carbamate
CID 167204314
4-[methyl-(2-prop-2-enoxybenzoyl)amino]butanoic acid
CID 43360054

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(4,5-dichloro-2-prop-2-enoxyphenyl)-5-oxopentyl]-N-methylcarbamate;ethane?
The IUPAC name of tert-butyl N-[5-(4,5-dichloro-2-prop-2-enoxyphenyl)-5-oxopentyl]-N-methylcarbamate;ethane (CID 156723244) is tert-butyl N-[5-(4,5-dichloro-2-prop-2-enoxyphenyl)-5-oxopentyl]-N-methylcarbamate;ethane.
What is the SMILES notation for tert-butyl N-[5-(4,5-dichloro-2-prop-2-enoxyphenyl)-5-oxopentyl]-N-methylcarbamate;ethane?
The canonical SMILES for tert-butyl N-[5-(4,5-dichloro-2-prop-2-enoxyphenyl)-5-oxopentyl]-N-methylcarbamate;ethane is C=CCOc1cc(Cl)c(Cl)cc1C(=O)CCCCN(C)C(=O)OC(C)(C)C.CC.
What is the InChIKey of tert-butyl N-[5-(4,5-dichloro-2-prop-2-enoxyphenyl)-5-oxopentyl]-N-methylcarbamate;ethane?
The InChIKey is DAIKSHQXKXEOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl2NO4.C2H6/c1-6-11-26-18-13-16(22)15(21)12-14(18)17(24)9-7-8-10-23(5)19(25)27-20(2,3)4;1-2/h6,12-13H,1,7-11H2,2-5H3;1-2H3.
What are the key properties of tert-butyl N-[5-(4,5-dichloro-2-prop-2-enoxyphenyl)-5-oxopentyl]-N-methylcarbamate;ethane?
tert-butyl N-[5-(4,5-dichloro-2-prop-2-enoxyphenyl)-5-oxopentyl]-N-methylcarbamate;ethane has a molecular weight of 446.42 g/mol, XLogP of 6.80, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(4,5-dichloro-2-prop-2-enoxyphenyl)-5-oxopentyl]-N-methylcarbamate;ethane is sourced from PubChem (CID 156723244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).