4-chloro-2-(chloromethyl)-1-(3-propan-2-ylphenoxy)benzene

C16H16Cl2O — CID 114846940

IUPAC4-chloro-2-(chloromethyl)-1-(3-propan-2-ylphenoxy)benzene
SMILESCC(C)c1cccc(Oc2ccc(Cl)cc2CCl)c1
InChIInChI=1S/C16H16Cl2O/c1-11(2)12-4-3-5-15(9-12)19-16-7-6-14(18)8-13(16)10-17/h3-9,11H,10H2,1-2H3
InChIKeyUYIDUMCRETULJS-UHFFFAOYSA-N
MW295.21 g/mol
LogP5.99
Rot. Bonds4

About 4-chloro-2-(chloromethyl)-1-(3-propan-2-ylphenoxy)benzene

4-chloro-2-(chloromethyl)-1-(3-propan-2-ylphenoxy)benzene (PubChem CID 114846940) has the molecular formula C16H16Cl2O and a molecular weight of 295.21 g/mol. Its IUPAC name is 4-chloro-2-(chloromethyl)-1-(3-propan-2-ylphenoxy)benzene.

Molecular Properties

Compound Name4-chloro-2-(chloromethyl)-1-(3-propan-2-ylphenoxy)benzene
PubChem CID114846940
Molecular FormulaC16H16Cl2O
Molecular Weight295.21 g/mol
Exact Mass294.06
IUPAC Name4-chloro-2-(chloromethyl)-1-(3-propan-2-ylphenoxy)benzene
SMILESCC(C)c1cccc(Oc2ccc(Cl)cc2CCl)c1
InChIInChI=1S/C16H16Cl2O/c1-11(2)12-4-3-5-15(9-12)19-16-7-6-14(18)8-13(16)10-17/h3-9,11H,10H2,1-2H3
InChIKeyUYIDUMCRETULJS-UHFFFAOYSA-N
XLogP5.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.21
LogP ≤ 55.99
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

[5-chloro-2-(3-propan-2-ylphenoxy)phenyl]methanamine
CID 63456890
2-(chloromethyl)-4-nitro-1-(3-propan-2-ylphenoxy)benzene
CID 28964769
3-(chloromethyl)-4-(3-propan-2-ylphenoxy)pyridine
CID 81233837
1-(4-butan-2-ylphenoxy)-4-chloro-2-(chloromethyl)benzene
CID 107666188
4-chloro-2-(3-propan-2-ylphenoxy)benzenecarbothioamide
CID 63520507
4-bromo-2-chloro-1-(3-propan-2-ylphenoxy)benzene
CID 162362054
4-chloro-2-[(3-propan-2-ylphenoxy)methyl]aniline
CID 79583300
4-chloro-2-(chloromethyl)-1-(4-fluorophenoxy)benzene
CID 114846972
1,3-bis(3-propan-2-ylphenoxy)benzene
CID 90260311
1-[4-chloro-2-(chloromethyl)phenoxy]-2,3-dimethylbenzene
CID 114846945
2-(bromomethyl)-1-fluoro-3-(3-propan-2-ylphenoxy)benzene
CID 114065527
2-[5-chloro-2-(3-methoxyphenoxy)phenyl]ethanamine
CID 114862794

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(chloromethyl)-1-(3-propan-2-ylphenoxy)benzene?
The IUPAC name of 4-chloro-2-(chloromethyl)-1-(3-propan-2-ylphenoxy)benzene (CID 114846940) is 4-chloro-2-(chloromethyl)-1-(3-propan-2-ylphenoxy)benzene.
What is the SMILES notation for 4-chloro-2-(chloromethyl)-1-(3-propan-2-ylphenoxy)benzene?
The canonical SMILES for 4-chloro-2-(chloromethyl)-1-(3-propan-2-ylphenoxy)benzene is CC(C)c1cccc(Oc2ccc(Cl)cc2CCl)c1.
What is the InChIKey of 4-chloro-2-(chloromethyl)-1-(3-propan-2-ylphenoxy)benzene?
The InChIKey is UYIDUMCRETULJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2O/c1-11(2)12-4-3-5-15(9-12)19-16-7-6-14(18)8-13(16)10-17/h3-9,11H,10H2,1-2H3.
What are the key properties of 4-chloro-2-(chloromethyl)-1-(3-propan-2-ylphenoxy)benzene?
4-chloro-2-(chloromethyl)-1-(3-propan-2-ylphenoxy)benzene has a molecular weight of 295.21 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(chloromethyl)-1-(3-propan-2-ylphenoxy)benzene is sourced from PubChem (CID 114846940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).