trans-2,2,2-trichloroethyl (1S,2R)-1-(4-methoxyphenyl)-2-phenylcyclopropane-1-carboxylate

C19H17Cl3O3 — CID 154715636

IUPACtrans-2,2,2-trichloroethyl (1S,2R)-1-(4-methoxyphenyl)-2-phenylcyclopropane-1-carboxylate
SMILESCOc1ccc([C@]2(C(=O)OCC(Cl)(Cl)Cl)C[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C19H17Cl3O3/c1-24-15-9-7-14(8-10-15)18(17(23)25-12-19(20,21)22)11-16(18)13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3/t16-,18-/m1/s1
InChIKeyYMVDVAOBSQGDLS-SJLPKXTDSA-N
MW399.70 g/mol
LogP5.03
Rot. Bonds5

About trans-2,2,2-trichloroethyl (1S,2R)-1-(4-methoxyphenyl)-2-phenylcyclopropane-1-carboxylate

trans-2,2,2-trichloroethyl (1S,2R)-1-(4-methoxyphenyl)-2-phenylcyclopropane-1-carboxylate (PubChem CID 154715636) has the molecular formula C19H17Cl3O3 and a molecular weight of 399.70 g/mol. Its IUPAC name is trans-2,2,2-trichloroethyl (1S,2R)-1-(4-methoxyphenyl)-2-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-2,2,2-trichloroethyl (1S,2R)-1-(4-methoxyphenyl)-2-phenylcyclopropane-1-carboxylate
PubChem CID154715636
Molecular FormulaC19H17Cl3O3
Molecular Weight399.70 g/mol
Exact Mass398.02
IUPAC Nametrans-2,2,2-trichloroethyl (1S,2R)-1-(4-methoxyphenyl)-2-phenylcyclopropane-1-carboxylate
SMILESCOc1ccc([C@]2(C(=O)OCC(Cl)(Cl)Cl)C[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C19H17Cl3O3/c1-24-15-9-7-14(8-10-15)18(17(23)25-12-19(20,21)22)11-16(18)13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3/t16-,18-/m1/s1
InChIKeyYMVDVAOBSQGDLS-SJLPKXTDSA-N
XLogP5.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.70
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

trans-2,2,2-trichloroethyl (1R,2S)-1-(4-fluorophenyl)-2-phenylcyclopropane-1-carboxylate
CID 177394993
trans-2,2,2-trichloroethyl (1S,2R)-2-(3-bromophenyl)-1-(4-bromophenyl)cyclopropane-1-carboxylate
CID 162410343
trans-2,2,2-trichloroethyl (1S,2R)-2-(6-chloro-3-pyridinyl)-1-(3-methoxyphenyl)cyclopropane-1-carboxylate
CID 162419377
trans-methyl (1R,2S)-2-phenyl-1-(4-tributylstannylphenyl)cyclopropane-1-carboxylate
CID 11842872
trans-ethyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 102087442
cis-(4-methoxyphenyl) (1S,2S)-1-amino-2-phenylcyclopropane-1-carboxylate
CID 135000493
trans-methyl (1S,2R)-2-(4-tert-butylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 122384881
dimethyl 4-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-2,6-diphenylcyclohexane-1,1-dicarboxylate
CID 67965844
cis-2,2,2-trichloroethyl (1R,2S)-1-(4-bromophenyl)-2-pyrazol-1-ylcyclopropane-1-carboxylate
CID 162419233
cis-ethyl (1R,2S)-2-[(dimethylamino)methyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxylate;hydrochloride
CID 13218479
trans-tert-butyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 139247049
trans-methyl (1R,2S)-2-phenyl-1-thiophen-3-ylcyclopropane-1-carboxylate
CID 11097247

Frequently Asked Questions

What is the IUPAC name of trans-2,2,2-trichloroethyl (1S,2R)-1-(4-methoxyphenyl)-2-phenylcyclopropane-1-carboxylate?
The IUPAC name of trans-2,2,2-trichloroethyl (1S,2R)-1-(4-methoxyphenyl)-2-phenylcyclopropane-1-carboxylate (CID 154715636) is trans-2,2,2-trichloroethyl (1S,2R)-1-(4-methoxyphenyl)-2-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-2,2,2-trichloroethyl (1S,2R)-1-(4-methoxyphenyl)-2-phenylcyclopropane-1-carboxylate?
The canonical SMILES for trans-2,2,2-trichloroethyl (1S,2R)-1-(4-methoxyphenyl)-2-phenylcyclopropane-1-carboxylate is COc1ccc([C@]2(C(=O)OCC(Cl)(Cl)Cl)C[C@@H]2c2ccccc2)cc1.
What is the InChIKey of trans-2,2,2-trichloroethyl (1S,2R)-1-(4-methoxyphenyl)-2-phenylcyclopropane-1-carboxylate?
The InChIKey is YMVDVAOBSQGDLS-SJLPKXTDSA-N. The full InChI is InChI=1S/C19H17Cl3O3/c1-24-15-9-7-14(8-10-15)18(17(23)25-12-19(20,21)22)11-16(18)13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3/t16-,18-/m1/s1.
What are the key properties of trans-2,2,2-trichloroethyl (1S,2R)-1-(4-methoxyphenyl)-2-phenylcyclopropane-1-carboxylate?
trans-2,2,2-trichloroethyl (1S,2R)-1-(4-methoxyphenyl)-2-phenylcyclopropane-1-carboxylate has a molecular weight of 399.70 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-2,2,2-trichloroethyl (1S,2R)-1-(4-methoxyphenyl)-2-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 154715636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).