2-methylbut-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate

C20H19Cl2NO4 — CID 18966722

IUPAC2-methylbut-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate
SMILESC#CC(C)(C)OC(=O)NCCOc1ccc(Oc2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C20H19Cl2NO4/c1-4-20(2,3)27-19(24)23-10-11-25-18-9-8-16(13-17(18)22)26-15-7-5-6-14(21)12-15/h1,5-9,12-13H,10-11H2,2-3H3,(H,23,24)
InChIKeyCQKWRPIOXDLQLZ-UHFFFAOYSA-N
MW408.28 g/mol
LogP5.30
Rot. Bonds7

About 2-methylbut-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate

2-methylbut-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate (PubChem CID 18966722) has the molecular formula C20H19Cl2NO4 and a molecular weight of 408.28 g/mol. Its IUPAC name is 2-methylbut-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate.

Molecular Properties

Compound Name2-methylbut-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate
PubChem CID18966722
Molecular FormulaC20H19Cl2NO4
Molecular Weight408.28 g/mol
Exact Mass407.07
IUPAC Name2-methylbut-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate
SMILESC#CC(C)(C)OC(=O)NCCOc1ccc(Oc2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C20H19Cl2NO4/c1-4-20(2,3)27-19(24)23-10-11-25-18-9-8-16(13-17(18)22)26-15-7-5-6-14(21)12-15/h1,5-9,12-13H,10-11H2,2-3H3,(H,23,24)
InChIKeyCQKWRPIOXDLQLZ-UHFFFAOYSA-N
XLogP5.30
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.28
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

but-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate
CID 54420868
2-bromoethyl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate
CID 18966710
butan-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate
CID 54238460
2-methylbut-3-yn-2-yl N-[2-(4-benzyl-2-chlorophenoxy)ethyl]carbamate
CID 54506520
methyl N-[2-(3-chlorophenoxy)ethyl]carbamate
CID 14496172
propan-2-yl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
CID 18966731
2,2,2-trifluoroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
CID 18966686
[(E)-2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethenyl] N-ethylcarbamate
CID 67848828
2-chloroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
CID 18966667
2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethylcarbamic acid
CID 57257814
N-[2-(3-chlorophenoxy)ethyl]acetamide;ethane
CID 177170822
1-ethoxyethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
CID 18966639

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate?
The IUPAC name of 2-methylbut-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate (CID 18966722) is 2-methylbut-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate.
What is the SMILES notation for 2-methylbut-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate?
The canonical SMILES for 2-methylbut-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate is C#CC(C)(C)OC(=O)NCCOc1ccc(Oc2cccc(Cl)c2)cc1Cl.
What is the InChIKey of 2-methylbut-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate?
The InChIKey is CQKWRPIOXDLQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO4/c1-4-20(2,3)27-19(24)23-10-11-25-18-9-8-16(13-17(18)22)26-15-7-5-6-14(21)12-15/h1,5-9,12-13H,10-11H2,2-3H3,(H,23,24).
What are the key properties of 2-methylbut-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate?
2-methylbut-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate has a molecular weight of 408.28 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate is sourced from PubChem (CID 18966722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).