(2,6-dimethyl-3-phenylphenyl)methyl 3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate

C23H24Br2Cl2O2 — CID 70485563

IUPAC(2,6-dimethyl-3-phenylphenyl)methyl 3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCc1ccc(-c2ccccc2)c(C)c1COC(=O)C1C(C(Br)C(Cl)(Cl)Br)C1(C)C
InChIInChI=1S/C23H24Br2Cl2O2/c1-13-10-11-16(15-8-6-5-7-9-15)14(2)17(13)12-29-21(28)19-18(22(19,3)4)20(24)23(25,26)27/h5-11,18-20H,12H2,1-4H3
InChIKeyKUHJPPOBEVTHGY-UHFFFAOYSA-N
MW563.16 g/mol
LogP7.58
Rot. Bonds6

About (2,6-dimethyl-3-phenylphenyl)methyl 3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate

(2,6-dimethyl-3-phenylphenyl)methyl 3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 70485563) has the molecular formula C23H24Br2Cl2O2 and a molecular weight of 563.16 g/mol. Its IUPAC name is (2,6-dimethyl-3-phenylphenyl)methyl 3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2,6-dimethyl-3-phenylphenyl)methyl 3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID70485563
Molecular FormulaC23H24Br2Cl2O2
Molecular Weight563.16 g/mol
Exact Mass559.95
IUPAC Name(2,6-dimethyl-3-phenylphenyl)methyl 3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCc1ccc(-c2ccccc2)c(C)c1COC(=O)C1C(C(Br)C(Cl)(Cl)Br)C1(C)C
InChIInChI=1S/C23H24Br2Cl2O2/c1-13-10-11-16(15-8-6-5-7-9-15)14(2)17(13)12-29-21(28)19-18(22(19,3)4)20(24)23(25,26)27/h5-11,18-20H,12H2,1-4H3
InChIKeyKUHJPPOBEVTHGY-UHFFFAOYSA-N
XLogP7.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.16
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-3-phenylphenyl)methyl 3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (2,6-dimethyl-3-phenylphenyl)methyl 3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 70485563) is (2,6-dimethyl-3-phenylphenyl)methyl 3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (2,6-dimethyl-3-phenylphenyl)methyl 3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (2,6-dimethyl-3-phenylphenyl)methyl 3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate is Cc1ccc(-c2ccccc2)c(C)c1COC(=O)C1C(C(Br)C(Cl)(Cl)Br)C1(C)C.
What is the InChIKey of (2,6-dimethyl-3-phenylphenyl)methyl 3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is KUHJPPOBEVTHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Br2Cl2O2/c1-13-10-11-16(15-8-6-5-7-9-15)14(2)17(13)12-29-21(28)19-18(22(19,3)4)20(24)23(25,26)27/h5-11,18-20H,12H2,1-4H3.
What are the key properties of (2,6-dimethyl-3-phenylphenyl)methyl 3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate?
(2,6-dimethyl-3-phenylphenyl)methyl 3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 563.16 g/mol, XLogP of 7.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-3-phenylphenyl)methyl 3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 70485563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).