2-bromoethyl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate

C17H16BrCl2NO4 — CID 18966710

IUPAC2-bromoethyl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate
SMILESO=C(NCCOc1ccc(Oc2cccc(Cl)c2)cc1Cl)OCCBr
InChIInChI=1S/C17H16BrCl2NO4/c18-6-8-24-17(22)21-7-9-23-16-5-4-14(11-15(16)20)25-13-3-1-2-12(19)10-13/h1-5,10-11H,6-9H2,(H,21,22)
InChIKeyMQAYQHYBFAANSW-UHFFFAOYSA-N
MW449.13 g/mol
LogP5.29
Rot. Bonds8

About 2-bromoethyl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate

2-bromoethyl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate (PubChem CID 18966710) has the molecular formula C17H16BrCl2NO4 and a molecular weight of 449.13 g/mol. Its IUPAC name is 2-bromoethyl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate.

Molecular Properties

Compound Name2-bromoethyl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate
PubChem CID18966710
Molecular FormulaC17H16BrCl2NO4
Molecular Weight449.13 g/mol
Exact Mass446.96
IUPAC Name2-bromoethyl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate
SMILESO=C(NCCOc1ccc(Oc2cccc(Cl)c2)cc1Cl)OCCBr
InChIInChI=1S/C17H16BrCl2NO4/c18-6-8-24-17(22)21-7-9-23-16-5-4-14(11-15(16)20)25-13-3-1-2-12(19)10-13/h1-5,10-11H,6-9H2,(H,21,22)
InChIKeyMQAYQHYBFAANSW-UHFFFAOYSA-N
XLogP5.29
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.13
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butan-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate
CID 54238460
2-methylbut-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate
CID 18966722
but-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate
CID 54420868
2-chloroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
CID 18966667
2,2,2-trifluoroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
CID 18966686
methyl N-[2-(3-chlorophenoxy)ethyl]carbamate
CID 14496172
1-bromopropan-2-yl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
CID 54139372
2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethylcarbamic acid
CID 57257814
propan-2-yl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
CID 18966731
N-[2-(3-chlorophenoxy)ethyl]acetamide;ethane
CID 177170822
[(E)-2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethenyl] N-ethylcarbamate
CID 67848828
2-amino-N-[2-(3-chlorophenoxy)ethyl]acetamide;hydrochloride
CID 119295694

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate?
The IUPAC name of 2-bromoethyl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate (CID 18966710) is 2-bromoethyl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate.
What is the SMILES notation for 2-bromoethyl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate?
The canonical SMILES for 2-bromoethyl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate is O=C(NCCOc1ccc(Oc2cccc(Cl)c2)cc1Cl)OCCBr.
What is the InChIKey of 2-bromoethyl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate?
The InChIKey is MQAYQHYBFAANSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrCl2NO4/c18-6-8-24-17(22)21-7-9-23-16-5-4-14(11-15(16)20)25-13-3-1-2-12(19)10-13/h1-5,10-11H,6-9H2,(H,21,22).
What are the key properties of 2-bromoethyl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate?
2-bromoethyl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate has a molecular weight of 449.13 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate is sourced from PubChem (CID 18966710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).