2-[2,2-dichloro-1-fluoro-1-(5-methyl-2-propan-2-ylphenoxy)ethoxy]-4-methyl-1-propan-2-ylbenzene

C22H27Cl2FO2 — CID 155930094

IUPAC2-[2,2-dichloro-1-fluoro-1-(5-methyl-2-propan-2-ylphenoxy)ethoxy]-4-methyl-1-propan-2-ylbenzene
SMILESCc1ccc(C(C)C)c(OC(F)(Oc2cc(C)ccc2C(C)C)C(Cl)Cl)c1
InChIInChI=1S/C22H27Cl2FO2/c1-13(2)17-9-7-15(5)11-19(17)26-22(25,21(23)24)27-20-12-16(6)8-10-18(20)14(3)4/h7-14,21H,1-6H3
InChIKeyVOAXQXZYBDFLTE-UHFFFAOYSA-N
MW413.36 g/mol
LogP7.44
Rot. Bonds7

About 2-[2,2-dichloro-1-fluoro-1-(5-methyl-2-propan-2-ylphenoxy)ethoxy]-4-methyl-1-propan-2-ylbenzene

2-[2,2-dichloro-1-fluoro-1-(5-methyl-2-propan-2-ylphenoxy)ethoxy]-4-methyl-1-propan-2-ylbenzene (PubChem CID 155930094) has the molecular formula C22H27Cl2FO2 and a molecular weight of 413.36 g/mol. Its IUPAC name is 2-[2,2-dichloro-1-fluoro-1-(5-methyl-2-propan-2-ylphenoxy)ethoxy]-4-methyl-1-propan-2-ylbenzene.

Molecular Properties

Compound Name2-[2,2-dichloro-1-fluoro-1-(5-methyl-2-propan-2-ylphenoxy)ethoxy]-4-methyl-1-propan-2-ylbenzene
PubChem CID155930094
Molecular FormulaC22H27Cl2FO2
Molecular Weight413.36 g/mol
Exact Mass412.14
IUPAC Name2-[2,2-dichloro-1-fluoro-1-(5-methyl-2-propan-2-ylphenoxy)ethoxy]-4-methyl-1-propan-2-ylbenzene
SMILESCc1ccc(C(C)C)c(OC(F)(Oc2cc(C)ccc2C(C)C)C(Cl)Cl)c1
InChIInChI=1S/C22H27Cl2FO2/c1-13(2)17-9-7-15(5)11-19(17)26-22(25,21(23)24)27-20-12-16(6)8-10-18(20)14(3)4/h7-14,21H,1-6H3
InChIKeyVOAXQXZYBDFLTE-UHFFFAOYSA-N
XLogP7.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.36
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[2,2-dichloro-1-fluoro-1-(5-methyl-2-propan-2-ylphenoxy)ethoxy]-4-methyl-1-propan-2-ylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-2-methylperoxy-1-propan-2-ylbenzene
CID 135233977
(5-methyl-2-propan-2-ylphenyl) 2,2,2-trifluoroethanesulfonate
CID 75447874
2-(5-methyl-2-propan-2-ylphenoxy)-5-(trifluoromethyl)pyridine
CID 895271
2-(5-methyl-2-propan-2-ylphenoxy)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62571036
3,5-dichloro-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]aniline
CID 54796892
4,4,4-trifluoro-3-(5-methyl-2-propan-2-ylphenoxy)butanoic acid
CID 63074112
2,4-bis[(2-methylpropan-2-yl)oxy]-1-propan-2-ylbenzene
CID 140958911
5-(chloromethyl)-1,3-difluoro-2-(5-methyl-2-propan-2-ylphenoxy)benzene
CID 63567841
2-(5-methyl-2-propan-2-ylphenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 78759979
2-(5-methyl-2-propan-2-ylphenoxy)-N-(2,2,2-trifluoroethyl)propanamide
CID 78759978
2-azidooxy-4-methyl-1-propan-2-ylbenzene
CID 91157951
4-chloro-2-methyl-6-(5-methyl-2-propan-2-ylphenoxy)pyrimidine
CID 62481702

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dichloro-1-fluoro-1-(5-methyl-2-propan-2-ylphenoxy)ethoxy]-4-methyl-1-propan-2-ylbenzene?
The IUPAC name of 2-[2,2-dichloro-1-fluoro-1-(5-methyl-2-propan-2-ylphenoxy)ethoxy]-4-methyl-1-propan-2-ylbenzene (CID 155930094) is 2-[2,2-dichloro-1-fluoro-1-(5-methyl-2-propan-2-ylphenoxy)ethoxy]-4-methyl-1-propan-2-ylbenzene.
What is the SMILES notation for 2-[2,2-dichloro-1-fluoro-1-(5-methyl-2-propan-2-ylphenoxy)ethoxy]-4-methyl-1-propan-2-ylbenzene?
The canonical SMILES for 2-[2,2-dichloro-1-fluoro-1-(5-methyl-2-propan-2-ylphenoxy)ethoxy]-4-methyl-1-propan-2-ylbenzene is Cc1ccc(C(C)C)c(OC(F)(Oc2cc(C)ccc2C(C)C)C(Cl)Cl)c1.
What is the InChIKey of 2-[2,2-dichloro-1-fluoro-1-(5-methyl-2-propan-2-ylphenoxy)ethoxy]-4-methyl-1-propan-2-ylbenzene?
The InChIKey is VOAXQXZYBDFLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2FO2/c1-13(2)17-9-7-15(5)11-19(17)26-22(25,21(23)24)27-20-12-16(6)8-10-18(20)14(3)4/h7-14,21H,1-6H3.
What are the key properties of 2-[2,2-dichloro-1-fluoro-1-(5-methyl-2-propan-2-ylphenoxy)ethoxy]-4-methyl-1-propan-2-ylbenzene?
2-[2,2-dichloro-1-fluoro-1-(5-methyl-2-propan-2-ylphenoxy)ethoxy]-4-methyl-1-propan-2-ylbenzene has a molecular weight of 413.36 g/mol, XLogP of 7.44, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dichloro-1-fluoro-1-(5-methyl-2-propan-2-ylphenoxy)ethoxy]-4-methyl-1-propan-2-ylbenzene is sourced from PubChem (CID 155930094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).