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

C36H41BrO4 — CID 21265685

IUPAC1-bromo-4-[2-[[4-(diethoxymethyl)phenyl]methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]benzene
SMILESCCOC(OCC)c1ccc(CC(COCc2ccccc2)(COCc2ccccc2)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C36H41BrO4/c1-3-40-35(41-4-2)33-19-15-29(16-20-33)23-36(24-30-17-21-34(37)22-18-30,27-38-25-31-11-7-5-8-12-31)28-39-26-32-13-9-6-10-14-32/h5-22,35H,3-4,23-28H2,1-2H3
InChIKeyAQMZGBWPCODIOD-UHFFFAOYSA-N
MW617.62 g/mol
LogP8.73
Rot. Bonds17

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

1-bromo-4-[2-[[4-(diethoxymethyl)phenyl]methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]benzene (PubChem CID 21265685) has the molecular formula C36H41BrO4 and a molecular weight of 617.62 g/mol. Its IUPAC name is 1-bromo-4-[2-[[4-(diethoxymethyl)phenyl]methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[2-[[4-(diethoxymethyl)phenyl]methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]benzene
PubChem CID21265685
Molecular FormulaC36H41BrO4
Molecular Weight617.62 g/mol
Exact Mass616.22
IUPAC Name1-bromo-4-[2-[[4-(diethoxymethyl)phenyl]methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]benzene
SMILESCCOC(OCC)c1ccc(CC(COCc2ccccc2)(COCc2ccccc2)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C36H41BrO4/c1-3-40-35(41-4-2)33-19-15-29(16-20-33)23-36(24-30-17-21-34(37)22-18-30,27-38-25-31-11-7-5-8-12-31)28-39-26-32-13-9-6-10-14-32/h5-22,35H,3-4,23-28H2,1-2H3
InChIKeyAQMZGBWPCODIOD-UHFFFAOYSA-N
XLogP8.73
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.62
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[2-[[4-(diethoxymethyl)phenyl]methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]benzene?
The IUPAC name of 1-bromo-4-[2-[[4-(diethoxymethyl)phenyl]methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]benzene (CID 21265685) is 1-bromo-4-[2-[[4-(diethoxymethyl)phenyl]methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]benzene.
What is the SMILES notation for 1-bromo-4-[2-[[4-(diethoxymethyl)phenyl]methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]benzene?
The canonical SMILES for 1-bromo-4-[2-[[4-(diethoxymethyl)phenyl]methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]benzene is CCOC(OCC)c1ccc(CC(COCc2ccccc2)(COCc2ccccc2)Cc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-bromo-4-[2-[[4-(diethoxymethyl)phenyl]methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]benzene?
The InChIKey is AQMZGBWPCODIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41BrO4/c1-3-40-35(41-4-2)33-19-15-29(16-20-33)23-36(24-30-17-21-34(37)22-18-30,27-38-25-31-11-7-5-8-12-31)28-39-26-32-13-9-6-10-14-32/h5-22,35H,3-4,23-28H2,1-2H3.
What are the key properties of 1-bromo-4-[2-[[4-(diethoxymethyl)phenyl]methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]benzene?
1-bromo-4-[2-[[4-(diethoxymethyl)phenyl]methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]benzene has a molecular weight of 617.62 g/mol, XLogP of 8.73, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[2-[[4-(diethoxymethyl)phenyl]methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]benzene is sourced from PubChem (CID 21265685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).