bis(2,2,2-trichloroethyl) (1S,2R,6R,7S)-4-[(4-bromophenyl)methoxy]-12-oxa-8,9-diazatetracyclo[5.2.2.12,6.02,6]dodec-10-ene-8,9-dicarboxylate

C22H19BrCl6N2O6 — CID 99658290

IUPACbis(2,2,2-trichloroethyl) (1S,2R,6R,7S)-4-[(4-bromophenyl)methoxy]-12-oxa-8,9-diazatetracyclo[5.2.2.12,6.02,6]dodec-10-ene-8,9-dicarboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)N1[C@H]2C=C[C@H](N1C(=O)OCC(Cl)(Cl)Cl)[C@]13CC(OCc4ccc(Br)cc4)C[C@@]21O3
InChIInChI=1S/C22H19BrCl6N2O6/c23-13-3-1-12(2-4-13)9-34-14-7-19-15-5-6-16(20(19,8-14)37-19)31(18(33)36-11-22(27,28)29)30(15)17(32)35-10-21(24,25)26/h1-6,14-16H,7-11H2/t15-,16-,19+,20+/m0/s1
InChIKeyFPTYZAKIELUXPH-XAMWDVODSA-N
MW700.02 g/mol
LogP6.49
Rot. Bonds5

About bis(2,2,2-trichloroethyl) (1S,2R,6R,7S)-4-[(4-bromophenyl)methoxy]-12-oxa-8,9-diazatetracyclo[5.2.2.12,6.02,6]dodec-10-ene-8,9-dicarboxylate

bis(2,2,2-trichloroethyl) (1S,2R,6R,7S)-4-[(4-bromophenyl)methoxy]-12-oxa-8,9-diazatetracyclo[5.2.2.12,6.02,6]dodec-10-ene-8,9-dicarboxylate (PubChem CID 99658290) has the molecular formula C22H19BrCl6N2O6 and a molecular weight of 700.02 g/mol. Its IUPAC name is bis(2,2,2-trichloroethyl) (1S,2R,6R,7S)-4-[(4-bromophenyl)methoxy]-12-oxa-8,9-diazatetracyclo[5.2.2.12,6.02,6]dodec-10-ene-8,9-dicarboxylate.

Molecular Properties

Compound Namebis(2,2,2-trichloroethyl) (1S,2R,6R,7S)-4-[(4-bromophenyl)methoxy]-12-oxa-8,9-diazatetracyclo[5.2.2.12,6.02,6]dodec-10-ene-8,9-dicarboxylate
PubChem CID99658290
Molecular FormulaC22H19BrCl6N2O6
Molecular Weight700.02 g/mol
Exact Mass695.86
IUPAC Namebis(2,2,2-trichloroethyl) (1S,2R,6R,7S)-4-[(4-bromophenyl)methoxy]-12-oxa-8,9-diazatetracyclo[5.2.2.12,6.02,6]dodec-10-ene-8,9-dicarboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)N1[C@H]2C=C[C@H](N1C(=O)OCC(Cl)(Cl)Cl)[C@]13CC(OCc4ccc(Br)cc4)C[C@@]21O3
InChIInChI=1S/C22H19BrCl6N2O6/c23-13-3-1-12(2-4-13)9-34-14-7-19-15-5-6-16(20(19,8-14)37-19)31(18(33)36-11-22(27,28)29)30(15)17(32)35-10-21(24,25)26/h1-6,14-16H,7-11H2/t15-,16-,19+,20+/m0/s1
InChIKeyFPTYZAKIELUXPH-XAMWDVODSA-N
XLogP6.49
TPSA80.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.02
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze bis(2,2,2-trichloroethyl) (1S,2R,6R,7S)-4-[(4-bromophenyl)methoxy]-12-oxa-8,9-diazatetracyclo[5.2.2.12,6.02,6]dodec-10-ene-8,9-dicarboxylate with MolForge

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Related Compounds

cis-2,2,2-trichloroethyl (1R,2S)-1-(4-bromophenyl)-2-pyrazol-1-ylcyclopropane-1-carboxylate
CID 162419233
2,2,2-trichloroethyl N-(3-phenylmethoxycyclobutyl)carbamate
CID 168926737
[3-[(4-bromophenyl)methoxy]cyclobutyl]carbamic acid
CID 118524795
2,2,2-trichloroethyl N-[2-(4-bromophenyl)ethyl]carbamate
CID 11188025
3-[(4-bromophenyl)methoxy]azetidine
CID 53409423
methyl 4-[(4-bromophenyl)methoxy]-2-methylpyrrolidine-2-carboxylate
CID 21301004
bis[(4-bromophenyl)methyl] butanedioate
CID 91729053
1-bromo-4-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzene
CID 63458050
1-(1-adamantyl)-3-[4-[(4-bromophenyl)methoxy]cyclohexyl]urea
CID 11525463
trans-2,2,2-trichloroethyl (1S,2R)-2-(3-bromophenyl)-1-(4-bromophenyl)cyclopropane-1-carboxylate
CID 162410343
(4-bromophenyl)methyl hydrogen carbonate
CID 21123816
1-[(4-bromophenyl)methyl]azetidine-2-carboxamide
CID 74961282

Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trichloroethyl) (1S,2R,6R,7S)-4-[(4-bromophenyl)methoxy]-12-oxa-8,9-diazatetracyclo[5.2.2.12,6.02,6]dodec-10-ene-8,9-dicarboxylate?
The IUPAC name of bis(2,2,2-trichloroethyl) (1S,2R,6R,7S)-4-[(4-bromophenyl)methoxy]-12-oxa-8,9-diazatetracyclo[5.2.2.12,6.02,6]dodec-10-ene-8,9-dicarboxylate (CID 99658290) is bis(2,2,2-trichloroethyl) (1S,2R,6R,7S)-4-[(4-bromophenyl)methoxy]-12-oxa-8,9-diazatetracyclo[5.2.2.12,6.02,6]dodec-10-ene-8,9-dicarboxylate.
What is the SMILES notation for bis(2,2,2-trichloroethyl) (1S,2R,6R,7S)-4-[(4-bromophenyl)methoxy]-12-oxa-8,9-diazatetracyclo[5.2.2.12,6.02,6]dodec-10-ene-8,9-dicarboxylate?
The canonical SMILES for bis(2,2,2-trichloroethyl) (1S,2R,6R,7S)-4-[(4-bromophenyl)methoxy]-12-oxa-8,9-diazatetracyclo[5.2.2.12,6.02,6]dodec-10-ene-8,9-dicarboxylate is O=C(OCC(Cl)(Cl)Cl)N1[C@H]2C=C[C@H](N1C(=O)OCC(Cl)(Cl)Cl)[C@]13CC(OCc4ccc(Br)cc4)C[C@@]21O3.
What is the InChIKey of bis(2,2,2-trichloroethyl) (1S,2R,6R,7S)-4-[(4-bromophenyl)methoxy]-12-oxa-8,9-diazatetracyclo[5.2.2.12,6.02,6]dodec-10-ene-8,9-dicarboxylate?
The InChIKey is FPTYZAKIELUXPH-XAMWDVODSA-N. The full InChI is InChI=1S/C22H19BrCl6N2O6/c23-13-3-1-12(2-4-13)9-34-14-7-19-15-5-6-16(20(19,8-14)37-19)31(18(33)36-11-22(27,28)29)30(15)17(32)35-10-21(24,25)26/h1-6,14-16H,7-11H2/t15-,16-,19+,20+/m0/s1.
What are the key properties of bis(2,2,2-trichloroethyl) (1S,2R,6R,7S)-4-[(4-bromophenyl)methoxy]-12-oxa-8,9-diazatetracyclo[5.2.2.12,6.02,6]dodec-10-ene-8,9-dicarboxylate?
bis(2,2,2-trichloroethyl) (1S,2R,6R,7S)-4-[(4-bromophenyl)methoxy]-12-oxa-8,9-diazatetracyclo[5.2.2.12,6.02,6]dodec-10-ene-8,9-dicarboxylate has a molecular weight of 700.02 g/mol, XLogP of 6.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trichloroethyl) (1S,2R,6R,7S)-4-[(4-bromophenyl)methoxy]-12-oxa-8,9-diazatetracyclo[5.2.2.12,6.02,6]dodec-10-ene-8,9-dicarboxylate is sourced from PubChem (CID 99658290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).