ethyl N-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-(ethoxycarbonylamino)ethoxy]phenoxy]ethyl]carbamate

C16H18Cl6N2O6 — CID 5061853

IUPACethyl N-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-(ethoxycarbonylamino)ethoxy]phenoxy]ethyl]carbamate
SMILESCCOC(=O)NC(Oc1ccccc1OC(NC(=O)OCC)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C16H18Cl6N2O6/c1-3-27-13(25)23-11(15(17,18)19)29-9-7-5-6-8-10(9)30-12(16(20,21)22)24-14(26)28-4-2/h5-8,11-12H,3-4H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyPBZWZHZQLUQBAL-UHFFFAOYSA-N
MW547.05 g/mol
LogP5.33
Rot. Bonds8

About ethyl N-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-(ethoxycarbonylamino)ethoxy]phenoxy]ethyl]carbamate

ethyl N-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-(ethoxycarbonylamino)ethoxy]phenoxy]ethyl]carbamate (PubChem CID 5061853) has the molecular formula C16H18Cl6N2O6 and a molecular weight of 547.05 g/mol. Its IUPAC name is ethyl N-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-(ethoxycarbonylamino)ethoxy]phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-(ethoxycarbonylamino)ethoxy]phenoxy]ethyl]carbamate
PubChem CID5061853
Molecular FormulaC16H18Cl6N2O6
Molecular Weight547.05 g/mol
Exact Mass543.93
IUPAC Nameethyl N-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-(ethoxycarbonylamino)ethoxy]phenoxy]ethyl]carbamate
SMILESCCOC(=O)NC(Oc1ccccc1OC(NC(=O)OCC)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C16H18Cl6N2O6/c1-3-27-13(25)23-11(15(17,18)19)29-9-7-5-6-8-10(9)30-12(16(20,21)22)24-14(26)28-4-2/h5-8,11-12H,3-4H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyPBZWZHZQLUQBAL-UHFFFAOYSA-N
XLogP5.33
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.05
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-2,2,2-trichloro-1-(2-chlorophenoxy)ethyl]butanamide
CID 7025439
benzyl N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]carbamate
CID 1101103
1-(3-methylphenyl)-3-[(1S)-2,2,2-trichloro-1-[2-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]urea
CID 99666870
ethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
CID 7023599
ethyl N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate
CID 3089950
propyl N-[(1R)-2,2,2-trichloro-1-[(1R)-2,2,2-trichloro-1-(propoxycarbonylamino)ethoxy]ethyl]carbamate
CID 92840466
ethyl N-[(2,6-dichlorophenyl)-(ethoxycarbonylamino)methyl]carbamate
CID 124926176
ethyl N-[(R)-ethoxy(phenyl)methyl]carbamate
CID 7315555
ethyl N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamate
CID 110445074
ethyl N-[(4-methylphenyl)-phenylmethyl]carbamate
CID 50917501
3-(ethoxycarbonylamino)-3-phenylpropanoic acid;hydrochloride
CID 174330958
ethyl N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]carbamate
CID 18839259

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-(ethoxycarbonylamino)ethoxy]phenoxy]ethyl]carbamate?
The IUPAC name of ethyl N-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-(ethoxycarbonylamino)ethoxy]phenoxy]ethyl]carbamate (CID 5061853) is ethyl N-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-(ethoxycarbonylamino)ethoxy]phenoxy]ethyl]carbamate.
What is the SMILES notation for ethyl N-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-(ethoxycarbonylamino)ethoxy]phenoxy]ethyl]carbamate?
The canonical SMILES for ethyl N-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-(ethoxycarbonylamino)ethoxy]phenoxy]ethyl]carbamate is CCOC(=O)NC(Oc1ccccc1OC(NC(=O)OCC)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl.
What is the InChIKey of ethyl N-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-(ethoxycarbonylamino)ethoxy]phenoxy]ethyl]carbamate?
The InChIKey is PBZWZHZQLUQBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl6N2O6/c1-3-27-13(25)23-11(15(17,18)19)29-9-7-5-6-8-10(9)30-12(16(20,21)22)24-14(26)28-4-2/h5-8,11-12H,3-4H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of ethyl N-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-(ethoxycarbonylamino)ethoxy]phenoxy]ethyl]carbamate?
ethyl N-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-(ethoxycarbonylamino)ethoxy]phenoxy]ethyl]carbamate has a molecular weight of 547.05 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-(ethoxycarbonylamino)ethoxy]phenoxy]ethyl]carbamate is sourced from PubChem (CID 5061853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).