2-chloroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate

C17H15Cl2F2NO4 — CID 18966667

IUPAC2-chloroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
SMILESO=C(NCCOc1ccc(Oc2cc(F)cc(F)c2)cc1Cl)OCCCl
InChIInChI=1S/C17H15Cl2F2NO4/c18-3-5-25-17(23)22-4-6-24-16-2-1-13(10-15(16)19)26-14-8-11(20)7-12(21)9-14/h1-2,7-10H,3-6H2,(H,22,23)
InChIKeyGRTJHWRBKDVQIL-UHFFFAOYSA-N
MW406.21 g/mol
LogP4.75
Rot. Bonds8

About 2-chloroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate

2-chloroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate (PubChem CID 18966667) has the molecular formula C17H15Cl2F2NO4 and a molecular weight of 406.21 g/mol. Its IUPAC name is 2-chloroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate.

Molecular Properties

Compound Name2-chloroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
PubChem CID18966667
Molecular FormulaC17H15Cl2F2NO4
Molecular Weight406.21 g/mol
Exact Mass405.03
IUPAC Name2-chloroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
SMILESO=C(NCCOc1ccc(Oc2cc(F)cc(F)c2)cc1Cl)OCCCl
InChIInChI=1S/C17H15Cl2F2NO4/c18-3-5-25-17(23)22-4-6-24-16-2-1-13(10-15(16)19)26-14-8-11(20)7-12(21)9-14/h1-2,7-10H,3-6H2,(H,22,23)
InChIKeyGRTJHWRBKDVQIL-UHFFFAOYSA-N
XLogP4.75
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.21
LogP ≤ 54.75
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

2,2,2-trifluoroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
CID 18966686
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
1-bromopropan-2-yl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
CID 54139372
1-ethoxyethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
CID 18966639
2-bromoethyl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate
CID 18966710
methyl N-[2-(2-chloro-4-fluorophenoxy)ethyl]carbamate
CID 113102971
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
N-[2-(2-chloro-4-fluorophenoxy)ethyl]propanamide
CID 113102910
but-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate
CID 54420868
4-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]-N-ethoxybutan-1-imine
CID 173358911

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate?
The IUPAC name of 2-chloroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate (CID 18966667) is 2-chloroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate.
What is the SMILES notation for 2-chloroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate?
The canonical SMILES for 2-chloroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate is O=C(NCCOc1ccc(Oc2cc(F)cc(F)c2)cc1Cl)OCCCl.
What is the InChIKey of 2-chloroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate?
The InChIKey is GRTJHWRBKDVQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2F2NO4/c18-3-5-25-17(23)22-4-6-24-16-2-1-13(10-15(16)19)26-14-8-11(20)7-12(21)9-14/h1-2,7-10H,3-6H2,(H,22,23).
What are the key properties of 2-chloroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate?
2-chloroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate has a molecular weight of 406.21 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate is sourced from PubChem (CID 18966667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).