2,2,2-trichloroethyl 2-cycloheptyl-2-(4-methoxyphenyl)acetate

C18H23Cl3O3 — CID 132507385

IUPAC2,2,2-trichloroethyl 2-cycloheptyl-2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(C(C(=O)OCC(Cl)(Cl)Cl)C2CCCCCC2)cc1
InChIInChI=1S/C18H23Cl3O3/c1-23-15-10-8-14(9-11-15)16(13-6-4-2-3-5-7-13)17(22)24-12-18(19,20)21/h8-11,13,16H,2-7,12H2,1H3
InChIKeyRXOCIHQUNFYEMW-UHFFFAOYSA-N
MW393.74 g/mol
LogP5.66
Rot. Bonds5

About 2,2,2-trichloroethyl 2-cycloheptyl-2-(4-methoxyphenyl)acetate

2,2,2-trichloroethyl 2-cycloheptyl-2-(4-methoxyphenyl)acetate (PubChem CID 132507385) has the molecular formula C18H23Cl3O3 and a molecular weight of 393.74 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 2-cycloheptyl-2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 2-cycloheptyl-2-(4-methoxyphenyl)acetate
PubChem CID132507385
Molecular FormulaC18H23Cl3O3
Molecular Weight393.74 g/mol
Exact Mass392.07
IUPAC Name2,2,2-trichloroethyl 2-cycloheptyl-2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(C(C(=O)OCC(Cl)(Cl)Cl)C2CCCCCC2)cc1
InChIInChI=1S/C18H23Cl3O3/c1-23-15-10-8-14(9-11-15)16(13-6-4-2-3-5-7-13)17(22)24-12-18(19,20)21/h8-11,13,16H,2-7,12H2,1H3
InChIKeyRXOCIHQUNFYEMW-UHFFFAOYSA-N
XLogP5.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.74
LogP ≤ 55.66
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

2,2,2-trichloroethyl 2-cyclohexyl-2-phenylacetate
CID 132507393
methyl (2R)-2-(4-chlorophenyl)-2-cycloheptylacetate
CID 15317241
methyl (2R)-2-cyclohexyl-2-(4-hydroxyphenyl)acetate
CID 125106455
3-cyclohexyl-3-(4-methoxyphenyl)propanoic acid
CID 82045590
3-amino-1-cycloheptyl-2-(4-methoxyphenyl)propan-1-ol
CID 65185399
ethyl (2S)-2-(4-bromophenyl)-2-cyclopentylacetate
CID 124638237
cyclohexyl 3-amino-2-(4-methoxyphenyl)propanoate
CID 174496709
2-cyclohexyl-2-methoxy-1-(4-methoxyphenyl)ethanol
CID 116756367
(1S,2R)-2-amino-1-cyclohexyl-2-(4-methoxyphenyl)ethanol;hydrochloride
CID 171160552
methyl (2R)-2-cyclopentyl-2-(4-fluorophenyl)acetate
CID 124640320
3-amino-1-cyclohexyl-2-(4-methoxyphenyl)propan-1-ol;hydrochloride
CID 75106370
methyl (2S)-2-(4-methoxyphenyl)-2-[(2S)-piperidin-1-ium-2-yl]acetate
CID 101024094

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 2-cycloheptyl-2-(4-methoxyphenyl)acetate?
The IUPAC name of 2,2,2-trichloroethyl 2-cycloheptyl-2-(4-methoxyphenyl)acetate (CID 132507385) is 2,2,2-trichloroethyl 2-cycloheptyl-2-(4-methoxyphenyl)acetate.
What is the SMILES notation for 2,2,2-trichloroethyl 2-cycloheptyl-2-(4-methoxyphenyl)acetate?
The canonical SMILES for 2,2,2-trichloroethyl 2-cycloheptyl-2-(4-methoxyphenyl)acetate is COc1ccc(C(C(=O)OCC(Cl)(Cl)Cl)C2CCCCCC2)cc1.
What is the InChIKey of 2,2,2-trichloroethyl 2-cycloheptyl-2-(4-methoxyphenyl)acetate?
The InChIKey is RXOCIHQUNFYEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl3O3/c1-23-15-10-8-14(9-11-15)16(13-6-4-2-3-5-7-13)17(22)24-12-18(19,20)21/h8-11,13,16H,2-7,12H2,1H3.
What are the key properties of 2,2,2-trichloroethyl 2-cycloheptyl-2-(4-methoxyphenyl)acetate?
2,2,2-trichloroethyl 2-cycloheptyl-2-(4-methoxyphenyl)acetate has a molecular weight of 393.74 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 2-cycloheptyl-2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 132507385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).