1-bromo-4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexyl]benzene

C20H22Br2O2 — CID 91021236

IUPAC1-bromo-4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexyl]benzene
SMILESCOC1(c2ccc(Br)cc2)CCC(OC)(c2ccc(Br)cc2)CC1
InChIInChI=1S/C20H22Br2O2/c1-23-19(15-3-7-17(21)8-4-15)11-13-20(24-2,14-12-19)16-5-9-18(22)10-6-16/h3-10H,11-14H2,1-2H3
InChIKeyQWMCMKSRZFJHHB-UHFFFAOYSA-N
MW454.20 g/mol
LogP6.17
Rot. Bonds4

About 1-bromo-4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexyl]benzene

1-bromo-4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexyl]benzene (PubChem CID 91021236) has the molecular formula C20H22Br2O2 and a molecular weight of 454.20 g/mol. Its IUPAC name is 1-bromo-4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexyl]benzene
PubChem CID91021236
Molecular FormulaC20H22Br2O2
Molecular Weight454.20 g/mol
Exact Mass452.00
IUPAC Name1-bromo-4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexyl]benzene
SMILESCOC1(c2ccc(Br)cc2)CCC(OC)(c2ccc(Br)cc2)CC1
InChIInChI=1S/C20H22Br2O2/c1-23-19(15-3-7-17(21)8-4-15)11-13-20(24-2,14-12-19)16-5-9-18(22)10-6-16/h3-10H,11-14H2,1-2H3
InChIKeyQWMCMKSRZFJHHB-UHFFFAOYSA-N
XLogP6.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.20
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexyl]benzene?
The IUPAC name of 1-bromo-4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexyl]benzene (CID 91021236) is 1-bromo-4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexyl]benzene.
What is the SMILES notation for 1-bromo-4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexyl]benzene?
The canonical SMILES for 1-bromo-4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexyl]benzene is COC1(c2ccc(Br)cc2)CCC(OC)(c2ccc(Br)cc2)CC1.
What is the InChIKey of 1-bromo-4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexyl]benzene?
The InChIKey is QWMCMKSRZFJHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Br2O2/c1-23-19(15-3-7-17(21)8-4-15)11-13-20(24-2,14-12-19)16-5-9-18(22)10-6-16/h3-10H,11-14H2,1-2H3.
What are the key properties of 1-bromo-4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexyl]benzene?
1-bromo-4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexyl]benzene has a molecular weight of 454.20 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[4-(4-bromophenyl)-1,4-dimethoxycyclohexyl]benzene is sourced from PubChem (CID 91021236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).