tert-butyl N-[2-(6-acetyl-4-chloro-3-cyano-2-ethenylphenoxy)ethyl]carbamate

C18H21ClN2O4 — CID 86697528

IUPACtert-butyl N-[2-(6-acetyl-4-chloro-3-cyano-2-ethenylphenoxy)ethyl]carbamate
SMILESC=Cc1c(C#N)c(Cl)cc(C(C)=O)c1OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H21ClN2O4/c1-6-12-14(10-20)15(19)9-13(11(2)22)16(12)24-8-7-21-17(23)25-18(3,4)5/h6,9H,1,7-8H2,2-5H3,(H,21,23)
InChIKeyCOUPCDORIWBWKP-UHFFFAOYSA-N
MW364.83 g/mol
LogP3.96
Rot. Bonds6

About tert-butyl N-[2-(6-acetyl-4-chloro-3-cyano-2-ethenylphenoxy)ethyl]carbamate

tert-butyl N-[2-(6-acetyl-4-chloro-3-cyano-2-ethenylphenoxy)ethyl]carbamate (PubChem CID 86697528) has the molecular formula C18H21ClN2O4 and a molecular weight of 364.83 g/mol. Its IUPAC name is tert-butyl N-[2-(6-acetyl-4-chloro-3-cyano-2-ethenylphenoxy)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(6-acetyl-4-chloro-3-cyano-2-ethenylphenoxy)ethyl]carbamate
PubChem CID86697528
Molecular FormulaC18H21ClN2O4
Molecular Weight364.83 g/mol
Exact Mass364.12
IUPAC Nametert-butyl N-[2-(6-acetyl-4-chloro-3-cyano-2-ethenylphenoxy)ethyl]carbamate
SMILESC=Cc1c(C#N)c(Cl)cc(C(C)=O)c1OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H21ClN2O4/c1-6-12-14(10-20)15(19)9-13(11(2)22)16(12)24-8-7-21-17(23)25-18(3,4)5/h6,9H,1,7-8H2,2-5H3,(H,21,23)
InChIKeyCOUPCDORIWBWKP-UHFFFAOYSA-N
XLogP3.96
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(6-acetyl-4-chloro-3-methyl-2-nitrophenoxy)propyl]carbamate
CID 129125128
tert-butyl N-[2-(2-chloro-6-methylphenoxy)ethyl]carbamate
CID 146282130
ethyl 2,4-dichloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
CID 68642230
tert-butyl N-[2-(6-chloropyrimidin-4-yl)oxyethyl]carbamate
CID 175662867
tert-butyl N-[2-(3-chloro-4,5-dimethoxyphenoxy)ethyl]carbamate
CID 142702396
tert-butyl N-[2-(2-cyano-5-methylphenoxy)ethyl]carbamate
CID 166513843
tert-butyl N-[3-(2,4,6-trichloropyrimidin-5-yl)oxypropyl]carbamate
CID 176915180
tert-butyl N-[1-(3-bromo-5-chloro-4-cyano-2-ethoxyphenyl)ethyl]carbamate
CID 123418761
tert-butyl N-[2-(4-amino-3-chlorophenoxy)ethyl]carbamate
CID 134180761
tert-butyl N-[2-(3-chloro-4-cyanoanilino)ethyl]carbamate
CID 115620922
dimethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzene-1,3-dicarboxylate
CID 58604122
tert-butyl N-[4-(4-acetyl-3-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885168

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(6-acetyl-4-chloro-3-cyano-2-ethenylphenoxy)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(6-acetyl-4-chloro-3-cyano-2-ethenylphenoxy)ethyl]carbamate (CID 86697528) is tert-butyl N-[2-(6-acetyl-4-chloro-3-cyano-2-ethenylphenoxy)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(6-acetyl-4-chloro-3-cyano-2-ethenylphenoxy)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(6-acetyl-4-chloro-3-cyano-2-ethenylphenoxy)ethyl]carbamate is C=Cc1c(C#N)c(Cl)cc(C(C)=O)c1OCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(6-acetyl-4-chloro-3-cyano-2-ethenylphenoxy)ethyl]carbamate?
The InChIKey is COUPCDORIWBWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O4/c1-6-12-14(10-20)15(19)9-13(11(2)22)16(12)24-8-7-21-17(23)25-18(3,4)5/h6,9H,1,7-8H2,2-5H3,(H,21,23).
What are the key properties of tert-butyl N-[2-(6-acetyl-4-chloro-3-cyano-2-ethenylphenoxy)ethyl]carbamate?
tert-butyl N-[2-(6-acetyl-4-chloro-3-cyano-2-ethenylphenoxy)ethyl]carbamate has a molecular weight of 364.83 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(6-acetyl-4-chloro-3-cyano-2-ethenylphenoxy)ethyl]carbamate is sourced from PubChem (CID 86697528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).