1-bromo-4-[2-[(4-bromophenyl)methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]benzene

C31H30Br2O2 — CID 21265760

IUPAC1-bromo-4-[2-[(4-bromophenyl)methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]benzene
SMILESBrc1ccc(CC(COCc2ccccc2)(COCc2ccccc2)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C31H30Br2O2/c32-29-15-11-25(12-16-29)19-31(20-26-13-17-30(33)18-14-26,23-34-21-27-7-3-1-4-8-27)24-35-22-28-9-5-2-6-10-28/h1-18H,19-24H2
InChIKeyJUDMHRLZWAKYRN-UHFFFAOYSA-N
MW594.39 g/mol
LogP8.42
Rot. Bonds12

About 1-bromo-4-[2-[(4-bromophenyl)methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]benzene

1-bromo-4-[2-[(4-bromophenyl)methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]benzene (PubChem CID 21265760) has the molecular formula C31H30Br2O2 and a molecular weight of 594.39 g/mol. Its IUPAC name is 1-bromo-4-[2-[(4-bromophenyl)methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[2-[(4-bromophenyl)methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]benzene
PubChem CID21265760
Molecular FormulaC31H30Br2O2
Molecular Weight594.39 g/mol
Exact Mass592.06
IUPAC Name1-bromo-4-[2-[(4-bromophenyl)methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]benzene
SMILESBrc1ccc(CC(COCc2ccccc2)(COCc2ccccc2)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C31H30Br2O2/c32-29-15-11-25(12-16-29)19-31(20-26-13-17-30(33)18-14-26,23-34-21-27-7-3-1-4-8-27)24-35-22-28-9-5-2-6-10-28/h1-18H,19-24H2
InChIKeyJUDMHRLZWAKYRN-UHFFFAOYSA-N
XLogP8.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.39
LogP ≤ 58.42
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-phenylmethoxy-2-(phenylmethoxymethyl)propyl]benzene?
The IUPAC name of 1-bromo-4-[2-[(4-bromophenyl)methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]benzene (CID 21265760) is 1-bromo-4-[2-[(4-bromophenyl)methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]benzene.
What is the SMILES notation for 1-bromo-4-[2-[(4-bromophenyl)methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]benzene?
The canonical SMILES for 1-bromo-4-[2-[(4-bromophenyl)methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]benzene is Brc1ccc(CC(COCc2ccccc2)(COCc2ccccc2)Cc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-bromo-4-[2-[(4-bromophenyl)methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]benzene?
The InChIKey is JUDMHRLZWAKYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Br2O2/c32-29-15-11-25(12-16-29)19-31(20-26-13-17-30(33)18-14-26,23-34-21-27-7-3-1-4-8-27)24-35-22-28-9-5-2-6-10-28/h1-18H,19-24H2.
What are the key properties of 1-bromo-4-[2-[(4-bromophenyl)methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]benzene?
1-bromo-4-[2-[(4-bromophenyl)methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]benzene has a molecular weight of 594.39 g/mol, XLogP of 8.42, 12 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-phenylmethoxy-2-(phenylmethoxymethyl)propyl]benzene is sourced from PubChem (CID 21265760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).