1-(bromomethyl)-3-[4-[3-(bromomethyl)phenoxy]butoxy]benzene

C18H20Br2O2 — CID 71444905

IUPAC1-(bromomethyl)-3-[4-[3-(bromomethyl)phenoxy]butoxy]benzene
SMILESBrCc1cccc(OCCCCOc2cccc(CBr)c2)c1
InChIInChI=1S/C18H20Br2O2/c19-13-15-5-3-7-17(11-15)21-9-1-2-10-22-18-8-4-6-16(12-18)14-20/h3-8,11-12H,1-2,9-10,13-14H2
InChIKeyGZWIJICSZVXRKS-UHFFFAOYSA-N
MW428.16 g/mol
LogP5.71
Rot. Bonds9

About 1-(bromomethyl)-3-[4-[3-(bromomethyl)phenoxy]butoxy]benzene

1-(bromomethyl)-3-[4-[3-(bromomethyl)phenoxy]butoxy]benzene (PubChem CID 71444905) has the molecular formula C18H20Br2O2 and a molecular weight of 428.16 g/mol. Its IUPAC name is 1-(bromomethyl)-3-[4-[3-(bromomethyl)phenoxy]butoxy]benzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-[4-[3-(bromomethyl)phenoxy]butoxy]benzene
PubChem CID71444905
Molecular FormulaC18H20Br2O2
Molecular Weight428.16 g/mol
Exact Mass425.98
IUPAC Name1-(bromomethyl)-3-[4-[3-(bromomethyl)phenoxy]butoxy]benzene
SMILESBrCc1cccc(OCCCCOc2cccc(CBr)c2)c1
InChIInChI=1S/C18H20Br2O2/c19-13-15-5-3-7-17(11-15)21-9-1-2-10-22-18-8-4-6-16(12-18)14-20/h3-8,11-12H,1-2,9-10,13-14H2
InChIKeyGZWIJICSZVXRKS-UHFFFAOYSA-N
XLogP5.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.16
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromobutoxy)-3-(bromomethyl)benzene
CID 177328474
1-(bromomethyl)-3-pent-4-enoxybenzene
CID 86076126
methyl 7-[3-(bromomethyl)phenoxy]heptanoate
CID 169093591
1-(4-bromobutoxy)-3-ethylbenzene
CID 43165198
1,3-bis(10-bromodecoxy)benzene
CID 11800753
1-(bromomethyl)-3-(2-ethylbutoxy)benzene
CID 82928230
bis[3-(bromomethyl)phenyl] (4-hexadecoxyphenyl) phosphate
CID 139759718
2-[2-[3-(bromomethyl)phenoxy]ethyl]oxolane
CID 65163188
1-(bromomethyl)-3-(2,2,3,3-tetrafluoropropoxy)benzene
CID 86068630
2-[[3-(bromomethyl)phenoxy]methyl]quinoline
CID 43324683
1-(2-bromoethyl)-3-[3-(4-fluorophenoxy)propoxy]benzene
CID 19755708
[3-[[4-(bromomethyl)phenyl]methoxy]phenyl]methanol
CID 177328592

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-[4-[3-(bromomethyl)phenoxy]butoxy]benzene?
The IUPAC name of 1-(bromomethyl)-3-[4-[3-(bromomethyl)phenoxy]butoxy]benzene (CID 71444905) is 1-(bromomethyl)-3-[4-[3-(bromomethyl)phenoxy]butoxy]benzene.
What is the SMILES notation for 1-(bromomethyl)-3-[4-[3-(bromomethyl)phenoxy]butoxy]benzene?
The canonical SMILES for 1-(bromomethyl)-3-[4-[3-(bromomethyl)phenoxy]butoxy]benzene is BrCc1cccc(OCCCCOc2cccc(CBr)c2)c1.
What is the InChIKey of 1-(bromomethyl)-3-[4-[3-(bromomethyl)phenoxy]butoxy]benzene?
The InChIKey is GZWIJICSZVXRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Br2O2/c19-13-15-5-3-7-17(11-15)21-9-1-2-10-22-18-8-4-6-16(12-18)14-20/h3-8,11-12H,1-2,9-10,13-14H2.
What are the key properties of 1-(bromomethyl)-3-[4-[3-(bromomethyl)phenoxy]butoxy]benzene?
1-(bromomethyl)-3-[4-[3-(bromomethyl)phenoxy]butoxy]benzene has a molecular weight of 428.16 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-[4-[3-(bromomethyl)phenoxy]butoxy]benzene is sourced from PubChem (CID 71444905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).