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

C19H21Cl2NO4 — CID 54238460

IUPACbutan-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate
SMILESCCC(C)OC(=O)NCCOc1ccc(Oc2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C19H21Cl2NO4/c1-3-13(2)25-19(23)22-9-10-24-18-8-7-16(12-17(18)21)26-15-6-4-5-14(20)11-15/h4-8,11-13H,3,9-10H2,1-2H3,(H,22,23)
InChIKeyQOGJAKOFIVENLT-UHFFFAOYSA-N
MW398.29 g/mol
LogP5.69
Rot. Bonds8

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

butan-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate (PubChem CID 54238460) has the molecular formula C19H21Cl2NO4 and a molecular weight of 398.29 g/mol. Its IUPAC name is butan-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate.

Molecular Properties

Compound Namebutan-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate
PubChem CID54238460
Molecular FormulaC19H21Cl2NO4
Molecular Weight398.29 g/mol
Exact Mass397.08
IUPAC Namebutan-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate
SMILESCCC(C)OC(=O)NCCOc1ccc(Oc2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C19H21Cl2NO4/c1-3-13(2)25-19(23)22-9-10-24-18-8-7-16(12-17(18)21)26-15-6-4-5-14(20)11-15/h4-8,11-13H,3,9-10H2,1-2H3,(H,22,23)
InChIKeyQOGJAKOFIVENLT-UHFFFAOYSA-N
XLogP5.69
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.29
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
2-methylbut-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate
CID 18966722
1-bromopropan-2-yl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
CID 54139372
propan-2-yl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
CID 18966731
1-ethoxyethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
CID 18966639
butan-2-yl N-[2-(4-butan-2-yloxyphenoxy)ethyl]carbamate
CID 14552663
methyl N-[2-(3-chlorophenoxy)ethyl]carbamate
CID 14496172
2-amino-N-[2-(3-chlorophenoxy)ethyl]propanamide;hydrochloride
CID 119295698
[(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

Frequently Asked Questions

What is the IUPAC name of butan-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate?
The IUPAC name of butan-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate (CID 54238460) is butan-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate.
What is the SMILES notation for butan-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate?
The canonical SMILES for butan-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate is CCC(C)OC(=O)NCCOc1ccc(Oc2cccc(Cl)c2)cc1Cl.
What is the InChIKey of butan-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate?
The InChIKey is QOGJAKOFIVENLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO4/c1-3-13(2)25-19(23)22-9-10-24-18-8-7-16(12-17(18)21)26-15-6-4-5-14(20)11-15/h4-8,11-13H,3,9-10H2,1-2H3,(H,22,23).
What are the key properties of butan-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate?
butan-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate has a molecular weight of 398.29 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate is sourced from PubChem (CID 54238460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).