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

C17H18Cl2O — CID 106862927

IUPAC2-chloro-1-[chloro-(4-propan-2-yloxyphenyl)methyl]-4-methylbenzene
SMILESCc1ccc(C(Cl)c2ccc(OC(C)C)cc2)c(Cl)c1
InChIInChI=1S/C17H18Cl2O/c1-11(2)20-14-7-5-13(6-8-14)17(19)15-9-4-12(3)10-16(15)18/h4-11,17H,1-3H3
InChIKeyOIDUGUOTVKKUHU-UHFFFAOYSA-N
MW309.24 g/mol
LogP5.76
Rot. Bonds4

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

2-chloro-1-[chloro-(4-propan-2-yloxyphenyl)methyl]-4-methylbenzene (PubChem CID 106862927) has the molecular formula C17H18Cl2O and a molecular weight of 309.24 g/mol. Its IUPAC name is 2-chloro-1-[chloro-(4-propan-2-yloxyphenyl)methyl]-4-methylbenzene.

Molecular Properties

Compound Name2-chloro-1-[chloro-(4-propan-2-yloxyphenyl)methyl]-4-methylbenzene
PubChem CID106862927
Molecular FormulaC17H18Cl2O
Molecular Weight309.24 g/mol
Exact Mass308.07
IUPAC Name2-chloro-1-[chloro-(4-propan-2-yloxyphenyl)methyl]-4-methylbenzene
SMILESCc1ccc(C(Cl)c2ccc(OC(C)C)cc2)c(Cl)c1
InChIInChI=1S/C17H18Cl2O/c1-11(2)20-14-7-5-13(6-8-14)17(19)15-9-4-12(3)10-16(15)18/h4-11,17H,1-3H3
InChIKeyOIDUGUOTVKKUHU-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

1-chloro-3-[chloro-(4-propan-2-yloxyphenyl)methyl]-2-methylbenzene
CID 107099070
2-chloro-1-[chloro-(3,4-dimethylphenyl)methyl]-4-methylbenzene
CID 106862844
4-chloro-1-[chloro-(4-propan-2-yloxyphenyl)methyl]-2-methoxybenzene
CID 63432686
2-chloro-1-[chloro-(4-chlorophenyl)methyl]-4-methoxybenzene
CID 63434290
1-[chloro-(2-chloro-4-methylphenyl)methyl]-2,4-dimethylbenzene
CID 106862883
1-[chloro-(4-methoxyphenyl)methyl]-4-propan-2-yloxybenzene
CID 61085205
[(2-bromo-4-methylphenyl)-(4-propan-2-yloxyphenyl)methyl]hydrazine
CID 105304109
(2-methoxy-4-methylphenyl)-(4-propan-2-yloxyphenyl)methanol
CID 106790887
1-[chloro-(4-propan-2-yloxyphenyl)methyl]-3,5-difluorobenzene
CID 63432827
(2-chloro-4-methylphenyl)-(4-methoxyphenyl)methanamine
CID 106856981
2-chloro-1-[chloro-(4-methoxyphenyl)methyl]-4-fluorobenzene
CID 63429186
1-[chloro-(2-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene
CID 79217300

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[chloro-(4-propan-2-yloxyphenyl)methyl]-4-methylbenzene?
The IUPAC name of 2-chloro-1-[chloro-(4-propan-2-yloxyphenyl)methyl]-4-methylbenzene (CID 106862927) is 2-chloro-1-[chloro-(4-propan-2-yloxyphenyl)methyl]-4-methylbenzene.
What is the SMILES notation for 2-chloro-1-[chloro-(4-propan-2-yloxyphenyl)methyl]-4-methylbenzene?
The canonical SMILES for 2-chloro-1-[chloro-(4-propan-2-yloxyphenyl)methyl]-4-methylbenzene is Cc1ccc(C(Cl)c2ccc(OC(C)C)cc2)c(Cl)c1.
What is the InChIKey of 2-chloro-1-[chloro-(4-propan-2-yloxyphenyl)methyl]-4-methylbenzene?
The InChIKey is OIDUGUOTVKKUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2O/c1-11(2)20-14-7-5-13(6-8-14)17(19)15-9-4-12(3)10-16(15)18/h4-11,17H,1-3H3.
What are the key properties of 2-chloro-1-[chloro-(4-propan-2-yloxyphenyl)methyl]-4-methylbenzene?
2-chloro-1-[chloro-(4-propan-2-yloxyphenyl)methyl]-4-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 2-chloro-1-[chloro-(4-propan-2-yloxyphenyl)methyl]-4-methylbenzene is sourced from PubChem (CID 106862927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).