4-(bromomethyl)-4-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]oxane

C17H24BrClO2 — CID 65004732

IUPAC4-(bromomethyl)-4-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]oxane
SMILESCc1cc(Cl)c(C(C)C)cc1OCC1(CBr)CCOCC1
InChIInChI=1S/C17H24BrClO2/c1-12(2)14-9-16(13(3)8-15(14)19)21-11-17(10-18)4-6-20-7-5-17/h8-9,12H,4-7,10-11H2,1-3H3
InChIKeyXBNWMMHDVBONOO-UHFFFAOYSA-N
MW375.73 g/mol
LogP5.34
Rot. Bonds5

About 4-(bromomethyl)-4-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]oxane

4-(bromomethyl)-4-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]oxane (PubChem CID 65004732) has the molecular formula C17H24BrClO2 and a molecular weight of 375.73 g/mol. Its IUPAC name is 4-(bromomethyl)-4-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]oxane
PubChem CID65004732
Molecular FormulaC17H24BrClO2
Molecular Weight375.73 g/mol
Exact Mass374.06
IUPAC Name4-(bromomethyl)-4-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]oxane
SMILESCc1cc(Cl)c(C(C)C)cc1OCC1(CBr)CCOCC1
InChIInChI=1S/C17H24BrClO2/c1-12(2)14-9-16(13(3)8-15(14)19)21-11-17(10-18)4-6-20-7-5-17/h8-9,12H,4-7,10-11H2,1-3H3
InChIKeyXBNWMMHDVBONOO-UHFFFAOYSA-N
XLogP5.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.73
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(bromomethyl)-4-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]oxane with MolForge

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Related Compounds

2-[1-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]cyclopropyl]acetonitrile
CID 65495310
2-[1-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]cyclopropyl]acetic acid
CID 65498695
1-chloro-4-(3-chloropropoxy)-5-methyl-2-propan-2-ylbenzene
CID 43169722
1-chloro-4-(2-methoxyethoxy)-5-methyl-2-propan-2-ylbenzene
CID 112812708
4-(bromomethyl)-4-[(2-methylsulfanylphenoxy)methyl]oxane
CID 65004385
4-(bromomethyl)-4-[(2-ethylphenoxy)methyl]oxane
CID 65004786
4-bromo-2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]thiophene
CID 55192997
3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylpropanenitrile
CID 43174896
4-(bromomethyl)-4-(propan-2-yloxymethyl)oxane
CID 65004630
2-bromo-5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]aniline
CID 115557507
3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)propanoic acid
CID 16772315
2-[[1-(bromomethyl)cyclopropyl]methoxy]-5-chloro-1,3-dimethylbenzene
CID 65008475

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]oxane?
The IUPAC name of 4-(bromomethyl)-4-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]oxane (CID 65004732) is 4-(bromomethyl)-4-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]oxane.
What is the SMILES notation for 4-(bromomethyl)-4-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]oxane?
The canonical SMILES for 4-(bromomethyl)-4-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]oxane is Cc1cc(Cl)c(C(C)C)cc1OCC1(CBr)CCOCC1.
What is the InChIKey of 4-(bromomethyl)-4-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]oxane?
The InChIKey is XBNWMMHDVBONOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrClO2/c1-12(2)14-9-16(13(3)8-15(14)19)21-11-17(10-18)4-6-20-7-5-17/h8-9,12H,4-7,10-11H2,1-3H3.
What are the key properties of 4-(bromomethyl)-4-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]oxane?
4-(bromomethyl)-4-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]oxane has a molecular weight of 375.73 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]oxane is sourced from PubChem (CID 65004732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).