5-bromo-1-(chloromethyl)-3-methyl-2-[(4-propan-2-ylphenyl)methoxy]benzene

C18H20BrClO — CID 115962315

IUPAC5-bromo-1-(chloromethyl)-3-methyl-2-[(4-propan-2-ylphenyl)methoxy]benzene
SMILESCc1cc(Br)cc(CCl)c1OCc1ccc(C(C)C)cc1
InChIInChI=1S/C18H20BrClO/c1-12(2)15-6-4-14(5-7-15)11-21-18-13(3)8-17(19)9-16(18)10-20/h4-9,12H,10-11H2,1-3H3
InChIKeyNAQKKVYMMMIISV-UHFFFAOYSA-N
MW367.71 g/mol
LogP6.20
Rot. Bonds5

About 5-bromo-1-(chloromethyl)-3-methyl-2-[(4-propan-2-ylphenyl)methoxy]benzene

5-bromo-1-(chloromethyl)-3-methyl-2-[(4-propan-2-ylphenyl)methoxy]benzene (PubChem CID 115962315) has the molecular formula C18H20BrClO and a molecular weight of 367.71 g/mol. Its IUPAC name is 5-bromo-1-(chloromethyl)-3-methyl-2-[(4-propan-2-ylphenyl)methoxy]benzene.

Molecular Properties

Compound Name5-bromo-1-(chloromethyl)-3-methyl-2-[(4-propan-2-ylphenyl)methoxy]benzene
PubChem CID115962315
Molecular FormulaC18H20BrClO
Molecular Weight367.71 g/mol
Exact Mass366.04
IUPAC Name5-bromo-1-(chloromethyl)-3-methyl-2-[(4-propan-2-ylphenyl)methoxy]benzene
SMILESCc1cc(Br)cc(CCl)c1OCc1ccc(C(C)C)cc1
InChIInChI=1S/C18H20BrClO/c1-12(2)15-6-4-14(5-7-15)11-21-18-13(3)8-17(19)9-16(18)10-20/h4-9,12H,10-11H2,1-3H3
InChIKeyNAQKKVYMMMIISV-UHFFFAOYSA-N
XLogP6.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.71
LogP ≤ 56.20
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-bromo-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methylbenzene
CID 115962338
5-bromo-3-methyl-2-[(4-propan-2-ylphenyl)methoxy]benzaldehyde
CID 115961814
3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]thiophene
CID 112621217
[5-bromo-2-[(4-chlorophenyl)methoxy]-3-methylphenyl]methanol
CID 112621102
5-bromo-1-(chloromethyl)-2-[(2,6-dichlorophenyl)methoxy]-3-methylbenzene
CID 115962273
5-bromo-1,3-difluoro-2-[(4-propan-2-ylphenyl)methoxy]benzene
CID 118408184
5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-1-(chloromethyl)-3-methylbenzene
CID 115962301
3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile
CID 115962300
1-[5-bromo-2-[(4-bromophenyl)methoxy]-3-methylphenyl]-N-methylmethanamine
CID 115960973
3,5-dibromo-4-[(4-propan-2-ylphenyl)methoxy]benzaldehyde
CID 107738328
[5-bromo-2-[(4-fluorophenyl)methoxy]-3-methylphenyl]methanol
CID 112621009
2-bromo-4-(chloromethyl)-1-[(4-propan-2-ylphenyl)methoxy]benzene
CID 63536071

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(chloromethyl)-3-methyl-2-[(4-propan-2-ylphenyl)methoxy]benzene?
The IUPAC name of 5-bromo-1-(chloromethyl)-3-methyl-2-[(4-propan-2-ylphenyl)methoxy]benzene (CID 115962315) is 5-bromo-1-(chloromethyl)-3-methyl-2-[(4-propan-2-ylphenyl)methoxy]benzene.
What is the SMILES notation for 5-bromo-1-(chloromethyl)-3-methyl-2-[(4-propan-2-ylphenyl)methoxy]benzene?
The canonical SMILES for 5-bromo-1-(chloromethyl)-3-methyl-2-[(4-propan-2-ylphenyl)methoxy]benzene is Cc1cc(Br)cc(CCl)c1OCc1ccc(C(C)C)cc1.
What is the InChIKey of 5-bromo-1-(chloromethyl)-3-methyl-2-[(4-propan-2-ylphenyl)methoxy]benzene?
The InChIKey is NAQKKVYMMMIISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrClO/c1-12(2)15-6-4-14(5-7-15)11-21-18-13(3)8-17(19)9-16(18)10-20/h4-9,12H,10-11H2,1-3H3.
What are the key properties of 5-bromo-1-(chloromethyl)-3-methyl-2-[(4-propan-2-ylphenyl)methoxy]benzene?
5-bromo-1-(chloromethyl)-3-methyl-2-[(4-propan-2-ylphenyl)methoxy]benzene has a molecular weight of 367.71 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(chloromethyl)-3-methyl-2-[(4-propan-2-ylphenyl)methoxy]benzene is sourced from PubChem (CID 115962315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).