1-bromo-4-[2-[(4-bromophenyl)methyl]-3-propan-2-yloxy-2-(propan-2-yloxymethyl)propyl]benzene

C23H30Br2O2 — CID 21265759

IUPAC1-bromo-4-[2-[(4-bromophenyl)methyl]-3-propan-2-yloxy-2-(propan-2-yloxymethyl)propyl]benzene
SMILESCC(C)OCC(COC(C)C)(Cc1ccc(Br)cc1)Cc1ccc(Br)cc1
InChIInChI=1S/C23H30Br2O2/c1-17(2)26-15-23(16-27-18(3)4,13-19-5-9-21(24)10-6-19)14-20-7-11-22(25)12-8-20/h5-12,17-18H,13-16H2,1-4H3
InChIKeyPNOHRWWQIIANAV-UHFFFAOYSA-N
MW498.30 g/mol
LogP6.83
Rot. Bonds10

About 1-bromo-4-[2-[(4-bromophenyl)methyl]-3-propan-2-yloxy-2-(propan-2-yloxymethyl)propyl]benzene

1-bromo-4-[2-[(4-bromophenyl)methyl]-3-propan-2-yloxy-2-(propan-2-yloxymethyl)propyl]benzene (PubChem CID 21265759) has the molecular formula C23H30Br2O2 and a molecular weight of 498.30 g/mol. Its IUPAC name is 1-bromo-4-[2-[(4-bromophenyl)methyl]-3-propan-2-yloxy-2-(propan-2-yloxymethyl)propyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[2-[(4-bromophenyl)methyl]-3-propan-2-yloxy-2-(propan-2-yloxymethyl)propyl]benzene
PubChem CID21265759
Molecular FormulaC23H30Br2O2
Molecular Weight498.30 g/mol
Exact Mass496.06
IUPAC Name1-bromo-4-[2-[(4-bromophenyl)methyl]-3-propan-2-yloxy-2-(propan-2-yloxymethyl)propyl]benzene
SMILESCC(C)OCC(COC(C)C)(Cc1ccc(Br)cc1)Cc1ccc(Br)cc1
InChIInChI=1S/C23H30Br2O2/c1-17(2)26-15-23(16-27-18(3)4,13-19-5-9-21(24)10-6-19)14-20-7-11-22(25)12-8-20/h5-12,17-18H,13-16H2,1-4H3
InChIKeyPNOHRWWQIIANAV-UHFFFAOYSA-N
XLogP6.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.30
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[2-[(4-bromophenyl)methyl]-3-propan-2-yloxy-2-(propan-2-yloxymethyl)propyl]benzene?
The IUPAC name of 1-bromo-4-[2-[(4-bromophenyl)methyl]-3-propan-2-yloxy-2-(propan-2-yloxymethyl)propyl]benzene (CID 21265759) is 1-bromo-4-[2-[(4-bromophenyl)methyl]-3-propan-2-yloxy-2-(propan-2-yloxymethyl)propyl]benzene.
What is the SMILES notation for 1-bromo-4-[2-[(4-bromophenyl)methyl]-3-propan-2-yloxy-2-(propan-2-yloxymethyl)propyl]benzene?
The canonical SMILES for 1-bromo-4-[2-[(4-bromophenyl)methyl]-3-propan-2-yloxy-2-(propan-2-yloxymethyl)propyl]benzene is CC(C)OCC(COC(C)C)(Cc1ccc(Br)cc1)Cc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[2-[(4-bromophenyl)methyl]-3-propan-2-yloxy-2-(propan-2-yloxymethyl)propyl]benzene?
The InChIKey is PNOHRWWQIIANAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30Br2O2/c1-17(2)26-15-23(16-27-18(3)4,13-19-5-9-21(24)10-6-19)14-20-7-11-22(25)12-8-20/h5-12,17-18H,13-16H2,1-4H3.
What are the key properties of 1-bromo-4-[2-[(4-bromophenyl)methyl]-3-propan-2-yloxy-2-(propan-2-yloxymethyl)propyl]benzene?
1-bromo-4-[2-[(4-bromophenyl)methyl]-3-propan-2-yloxy-2-(propan-2-yloxymethyl)propyl]benzene has a molecular weight of 498.30 g/mol, XLogP of 6.83, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[2-[(4-bromophenyl)methyl]-3-propan-2-yloxy-2-(propan-2-yloxymethyl)propyl]benzene is sourced from PubChem (CID 21265759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).