1-(4-butan-2-ylphenoxy)-4-chloro-2-(chloromethyl)benzene

C17H18Cl2O — CID 107666188

IUPAC1-(4-butan-2-ylphenoxy)-4-chloro-2-(chloromethyl)benzene
SMILESCCC(C)c1ccc(Oc2ccc(Cl)cc2CCl)cc1
InChIInChI=1S/C17H18Cl2O/c1-3-12(2)13-4-7-16(8-5-13)20-17-9-6-15(19)10-14(17)11-18/h4-10,12H,3,11H2,1-2H3
InChIKeyAQEIKFBBGLHNRW-UHFFFAOYSA-N
MW309.24 g/mol
LogP6.38
Rot. Bonds5

About 1-(4-butan-2-ylphenoxy)-4-chloro-2-(chloromethyl)benzene

1-(4-butan-2-ylphenoxy)-4-chloro-2-(chloromethyl)benzene (PubChem CID 107666188) has the molecular formula C17H18Cl2O and a molecular weight of 309.24 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenoxy)-4-chloro-2-(chloromethyl)benzene.

Molecular Properties

Compound Name1-(4-butan-2-ylphenoxy)-4-chloro-2-(chloromethyl)benzene
PubChem CID107666188
Molecular FormulaC17H18Cl2O
Molecular Weight309.24 g/mol
Exact Mass308.07
IUPAC Name1-(4-butan-2-ylphenoxy)-4-chloro-2-(chloromethyl)benzene
SMILESCCC(C)c1ccc(Oc2ccc(Cl)cc2CCl)cc1
InChIInChI=1S/C17H18Cl2O/c1-3-12(2)13-4-7-16(8-5-13)20-17-9-6-15(19)10-14(17)11-18/h4-10,12H,3,11H2,1-2H3
InChIKeyAQEIKFBBGLHNRW-UHFFFAOYSA-N
XLogP6.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.24
LogP ≤ 56.38
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-(4-butan-2-ylphenoxy)-4-chlorophenyl]methanol
CID 107665830
4-chloro-2-(chloromethyl)-1-(4-fluorophenoxy)benzene
CID 114846972
1-(4-butan-2-ylphenoxy)-3-chloro-2-(chloromethyl)benzene
CID 107666166
4-chloro-2-(chloromethyl)-1-(3-propan-2-ylphenoxy)benzene
CID 114846940
1-butan-2-yl-4-(3-chlorophenoxy)benzene
CID 90872043
4-chloro-2-(chloromethyl)-1-(4-methylsulfonylphenoxy)benzene
CID 114847043
(1R)-1-[4-(4-butan-2-ylphenoxy)-3-fluorophenyl]ethanol
CID 107665857
2-[4-[(2R)-butan-2-yl]phenoxy]-5-fluoroaniline
CID 26189675
1-[4-chloro-2-(chloromethyl)phenoxy]-3,5-difluorobenzene
CID 114847104
1-chloro-4-[2-(chloromethyl)phenoxy]benzene;ethane
CID 143444717
1-butan-2-yl-4-chlorobenzene;ethane
CID 91162250
N-[[5-chloro-2-(4-fluorophenoxy)phenyl]methyl]propan-2-amine
CID 114855675

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenoxy)-4-chloro-2-(chloromethyl)benzene?
The IUPAC name of 1-(4-butan-2-ylphenoxy)-4-chloro-2-(chloromethyl)benzene (CID 107666188) is 1-(4-butan-2-ylphenoxy)-4-chloro-2-(chloromethyl)benzene.
What is the SMILES notation for 1-(4-butan-2-ylphenoxy)-4-chloro-2-(chloromethyl)benzene?
The canonical SMILES for 1-(4-butan-2-ylphenoxy)-4-chloro-2-(chloromethyl)benzene is CCC(C)c1ccc(Oc2ccc(Cl)cc2CCl)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenoxy)-4-chloro-2-(chloromethyl)benzene?
The InChIKey is AQEIKFBBGLHNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2O/c1-3-12(2)13-4-7-16(8-5-13)20-17-9-6-15(19)10-14(17)11-18/h4-10,12H,3,11H2,1-2H3.
What are the key properties of 1-(4-butan-2-ylphenoxy)-4-chloro-2-(chloromethyl)benzene?
1-(4-butan-2-ylphenoxy)-4-chloro-2-(chloromethyl)benzene has a molecular weight of 309.24 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenoxy)-4-chloro-2-(chloromethyl)benzene is sourced from PubChem (CID 107666188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).