benzyl N-[2-[2-[2-(3-bromo-5-chlorophenoxy)ethoxy]ethoxy]ethyl]carbamate

C20H23BrClNO5 — CID 142581171

IUPACbenzyl N-[2-[2-[2-(3-bromo-5-chlorophenoxy)ethoxy]ethoxy]ethyl]carbamate
SMILESO=C(NCCOCCOCCOc1cc(Cl)cc(Br)c1)OCc1ccccc1
InChIInChI=1S/C20H23BrClNO5/c21-17-12-18(22)14-19(13-17)27-11-10-26-9-8-25-7-6-23-20(24)28-15-16-4-2-1-3-5-16/h1-5,12-14H,6-11,15H2,(H,23,24)
InChIKeyLISVQOXXTWRLBC-UHFFFAOYSA-N
MW472.76 g/mol
LogP4.44
Rot. Bonds12

About benzyl N-[2-[2-[2-(3-bromo-5-chlorophenoxy)ethoxy]ethoxy]ethyl]carbamate

benzyl N-[2-[2-[2-(3-bromo-5-chlorophenoxy)ethoxy]ethoxy]ethyl]carbamate (PubChem CID 142581171) has the molecular formula C20H23BrClNO5 and a molecular weight of 472.76 g/mol. Its IUPAC name is benzyl N-[2-[2-[2-(3-bromo-5-chlorophenoxy)ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[2-[2-(3-bromo-5-chlorophenoxy)ethoxy]ethoxy]ethyl]carbamate
PubChem CID142581171
Molecular FormulaC20H23BrClNO5
Molecular Weight472.76 g/mol
Exact Mass471.04
IUPAC Namebenzyl N-[2-[2-[2-(3-bromo-5-chlorophenoxy)ethoxy]ethoxy]ethyl]carbamate
SMILESO=C(NCCOCCOCCOc1cc(Cl)cc(Br)c1)OCc1ccccc1
InChIInChI=1S/C20H23BrClNO5/c21-17-12-18(22)14-19(13-17)27-11-10-26-9-8-25-7-6-23-20(24)28-15-16-4-2-1-3-5-16/h1-5,12-14H,6-11,15H2,(H,23,24)
InChIKeyLISVQOXXTWRLBC-UHFFFAOYSA-N
XLogP4.44
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.76
LogP ≤ 54.44
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

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CID 162341693
benzyl N-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170898622
benzyl N-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl]carbamate
CID 178184257
benzyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170563898
benzyl N-[2-[2-[2-[2-[2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170563874
2-[3-bromo-5-(phenylmethoxycarbonylaminomethyl)phenoxy]acetic acid
CID 167739160
benzyl N-[2-(3-iodophenoxy)ethyl]carbamate
CID 156619995
benzyl N-[2-(2-hydroxyethylamino)oxyethyl]carbamate
CID 89049973
2-[2-[2-(3,5-dibromophenoxy)ethoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 56976207
methyl 4-[2-(phenylmethoxycarbonylamino)ethoxymethyl]benzoate
CID 18928600
tert-butyl 2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]acetate
CID 11325667
ethyl (E)-4-[2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoate
CID 168818022

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[2-[2-(3-bromo-5-chlorophenoxy)ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[2-[2-(3-bromo-5-chlorophenoxy)ethoxy]ethoxy]ethyl]carbamate (CID 142581171) is benzyl N-[2-[2-[2-(3-bromo-5-chlorophenoxy)ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[2-[2-(3-bromo-5-chlorophenoxy)ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[2-[2-(3-bromo-5-chlorophenoxy)ethoxy]ethoxy]ethyl]carbamate is O=C(NCCOCCOCCOc1cc(Cl)cc(Br)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[2-[2-(3-bromo-5-chlorophenoxy)ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is LISVQOXXTWRLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrClNO5/c21-17-12-18(22)14-19(13-17)27-11-10-26-9-8-25-7-6-23-20(24)28-15-16-4-2-1-3-5-16/h1-5,12-14H,6-11,15H2,(H,23,24).
What are the key properties of benzyl N-[2-[2-[2-(3-bromo-5-chlorophenoxy)ethoxy]ethoxy]ethyl]carbamate?
benzyl N-[2-[2-[2-(3-bromo-5-chlorophenoxy)ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 472.76 g/mol, XLogP of 4.44, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[2-[2-(3-bromo-5-chlorophenoxy)ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 142581171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).