1-chloro-3-[chloro-(4-propan-2-yloxyphenyl)methyl]-2-methylbenzene

C17H18Cl2O — CID 107099070

IUPAC1-chloro-3-[chloro-(4-propan-2-yloxyphenyl)methyl]-2-methylbenzene
SMILESCc1c(Cl)cccc1C(Cl)c1ccc(OC(C)C)cc1
InChIInChI=1S/C17H18Cl2O/c1-11(2)20-14-9-7-13(8-10-14)17(19)15-5-4-6-16(18)12(15)3/h4-11,17H,1-3H3
InChIKeyQZHUCMIEVGHYHH-UHFFFAOYSA-N
MW309.24 g/mol
LogP5.76
Rot. Bonds4

About 1-chloro-3-[chloro-(4-propan-2-yloxyphenyl)methyl]-2-methylbenzene

1-chloro-3-[chloro-(4-propan-2-yloxyphenyl)methyl]-2-methylbenzene (PubChem CID 107099070) has the molecular formula C17H18Cl2O and a molecular weight of 309.24 g/mol. Its IUPAC name is 1-chloro-3-[chloro-(4-propan-2-yloxyphenyl)methyl]-2-methylbenzene.

Molecular Properties

Compound Name1-chloro-3-[chloro-(4-propan-2-yloxyphenyl)methyl]-2-methylbenzene
PubChem CID107099070
Molecular FormulaC17H18Cl2O
Molecular Weight309.24 g/mol
Exact Mass308.07
IUPAC Name1-chloro-3-[chloro-(4-propan-2-yloxyphenyl)methyl]-2-methylbenzene
SMILESCc1c(Cl)cccc1C(Cl)c1ccc(OC(C)C)cc1
InChIInChI=1S/C17H18Cl2O/c1-11(2)20-14-9-7-13(8-10-14)17(19)15-5-4-6-16(18)12(15)3/h4-11,17H,1-3H3
InChIKeyQZHUCMIEVGHYHH-UHFFFAOYSA-N
XLogP5.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.24
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[chloro-(4-propan-2-yloxyphenyl)methyl]-4-methylbenzene
CID 106862927
1-[chloro-(2-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene
CID 79217300
1,2-dichloro-3-[chloro-(4-propan-2-ylphenyl)methyl]benzene
CID 55199111
1-[chloro-(4-propan-2-ylphenyl)methyl]-2,3-dimethylbenzene
CID 63435435
1-[chloro-(4-methoxyphenyl)methyl]-4-propan-2-yloxybenzene
CID 61085205
5-[chloro-(4-propan-2-yloxyphenyl)methyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole
CID 14675768
1-chloro-3-[chloro-(3,4-diethylphenyl)methyl]-2-methylbenzene
CID 107099347
N-(3-chloro-2-methylphenyl)-4-propan-2-yloxybenzamide
CID 886785
[(2,6-dichlorophenyl)-(4-propan-2-yloxyphenyl)methyl]hydrazine
CID 105304128
4-chloro-1-[chloro-(4-propan-2-yloxyphenyl)methyl]-2-methoxybenzene
CID 63432686
1-(3-chloro-2-methylphenyl)-3-(4-propan-2-yloxyphenyl)urea
CID 108991783
(1S)-1-(3-chloro-2-methylphenyl)-N-methylethanamine
CID 96656380

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[chloro-(4-propan-2-yloxyphenyl)methyl]-2-methylbenzene?
The IUPAC name of 1-chloro-3-[chloro-(4-propan-2-yloxyphenyl)methyl]-2-methylbenzene (CID 107099070) is 1-chloro-3-[chloro-(4-propan-2-yloxyphenyl)methyl]-2-methylbenzene.
What is the SMILES notation for 1-chloro-3-[chloro-(4-propan-2-yloxyphenyl)methyl]-2-methylbenzene?
The canonical SMILES for 1-chloro-3-[chloro-(4-propan-2-yloxyphenyl)methyl]-2-methylbenzene is Cc1c(Cl)cccc1C(Cl)c1ccc(OC(C)C)cc1.
What is the InChIKey of 1-chloro-3-[chloro-(4-propan-2-yloxyphenyl)methyl]-2-methylbenzene?
The InChIKey is QZHUCMIEVGHYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2O/c1-11(2)20-14-9-7-13(8-10-14)17(19)15-5-4-6-16(18)12(15)3/h4-11,17H,1-3H3.
What are the key properties of 1-chloro-3-[chloro-(4-propan-2-yloxyphenyl)methyl]-2-methylbenzene?
1-chloro-3-[chloro-(4-propan-2-yloxyphenyl)methyl]-2-methylbenzene has a molecular weight of 309.24 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[chloro-(4-propan-2-yloxyphenyl)methyl]-2-methylbenzene is sourced from PubChem (CID 107099070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).