1-[3-(4-bromophenoxy)phenyl]prop-2-ynyl 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate

C23H20BrCl3O3 — CID 54432459

IUPAC1-[3-(4-bromophenoxy)phenyl]prop-2-ynyl 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate
SMILESC#CC(OC(=O)C1C(CC(Cl)(Cl)Cl)C1(C)C)c1cccc(Oc2ccc(Br)cc2)c1
InChIInChI=1S/C23H20BrCl3O3/c1-4-19(30-21(28)20-18(22(20,2)3)13-23(25,26)27)14-6-5-7-17(12-14)29-16-10-8-15(24)9-11-16/h1,5-12,18-20H,13H2,2-3H3
InChIKeyWIKWJVHEPYWSCT-UHFFFAOYSA-N
MW530.67 g/mol
LogP7.49
Rot. Bonds6

About 1-[3-(4-bromophenoxy)phenyl]prop-2-ynyl 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate

1-[3-(4-bromophenoxy)phenyl]prop-2-ynyl 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate (PubChem CID 54432459) has the molecular formula C23H20BrCl3O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is 1-[3-(4-bromophenoxy)phenyl]prop-2-ynyl 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name1-[3-(4-bromophenoxy)phenyl]prop-2-ynyl 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate
PubChem CID54432459
Molecular FormulaC23H20BrCl3O3
Molecular Weight530.67 g/mol
Exact Mass527.97
IUPAC Name1-[3-(4-bromophenoxy)phenyl]prop-2-ynyl 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate
SMILESC#CC(OC(=O)C1C(CC(Cl)(Cl)Cl)C1(C)C)c1cccc(Oc2ccc(Br)cc2)c1
InChIInChI=1S/C23H20BrCl3O3/c1-4-19(30-21(28)20-18(22(20,2)3)13-23(25,26)27)14-6-5-7-17(12-14)29-16-10-8-15(24)9-11-16/h1,5-12,18-20H,13H2,2-3H3
InChIKeyWIKWJVHEPYWSCT-UHFFFAOYSA-N
XLogP7.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromophenoxy)phenyl]prop-2-ynyl 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate?
The IUPAC name of 1-[3-(4-bromophenoxy)phenyl]prop-2-ynyl 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate (CID 54432459) is 1-[3-(4-bromophenoxy)phenyl]prop-2-ynyl 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for 1-[3-(4-bromophenoxy)phenyl]prop-2-ynyl 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate?
The canonical SMILES for 1-[3-(4-bromophenoxy)phenyl]prop-2-ynyl 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate is C#CC(OC(=O)C1C(CC(Cl)(Cl)Cl)C1(C)C)c1cccc(Oc2ccc(Br)cc2)c1.
What is the InChIKey of 1-[3-(4-bromophenoxy)phenyl]prop-2-ynyl 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate?
The InChIKey is WIKWJVHEPYWSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrCl3O3/c1-4-19(30-21(28)20-18(22(20,2)3)13-23(25,26)27)14-6-5-7-17(12-14)29-16-10-8-15(24)9-11-16/h1,5-12,18-20H,13H2,2-3H3.
What are the key properties of 1-[3-(4-bromophenoxy)phenyl]prop-2-ynyl 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate?
1-[3-(4-bromophenoxy)phenyl]prop-2-ynyl 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate has a molecular weight of 530.67 g/mol, XLogP of 7.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromophenoxy)phenyl]prop-2-ynyl 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 54432459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).