2-bromo-1,4-bis[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]benzene

C38H33BrO4 — CID 46883781

IUPAC2-bromo-1,4-bis[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]benzene
SMILESCOc1ccc(/C=C/c2ccc(/C=C/c3ccc(OC)c(OCc4ccccc4)c3)c(Br)c2)cc1OCc1ccccc1
InChIInChI=1S/C38H33BrO4/c1-40-35-21-17-29(24-37(35)42-26-31-9-5-3-6-10-31)14-13-28-15-19-33(34(39)23-28)20-16-30-18-22-36(41-2)38(25-30)43-27-32-11-7-4-8-12-32/h3-25H,26-27H2,1-2H3/b14-13+,20-16+
InChIKeyVFKYLHYXRBSKAR-ZWWNTAHPSA-N
MW633.58 g/mol
LogP9.97
Rot. Bonds12

About 2-bromo-1,4-bis[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]benzene

2-bromo-1,4-bis[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]benzene (PubChem CID 46883781) has the molecular formula C38H33BrO4 and a molecular weight of 633.58 g/mol. Its IUPAC name is 2-bromo-1,4-bis[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]benzene.

Molecular Properties

Compound Name2-bromo-1,4-bis[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]benzene
PubChem CID46883781
Molecular FormulaC38H33BrO4
Molecular Weight633.58 g/mol
Exact Mass632.16
IUPAC Name2-bromo-1,4-bis[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]benzene
SMILESCOc1ccc(/C=C/c2ccc(/C=C/c3ccc(OC)c(OCc4ccccc4)c3)c(Br)c2)cc1OCc1ccccc1
InChIInChI=1S/C38H33BrO4/c1-40-35-21-17-29(24-37(35)42-26-31-9-5-3-6-10-31)14-13-28-15-19-33(34(39)23-28)20-16-30-18-22-36(41-2)38(25-30)43-27-32-11-7-4-8-12-32/h3-25H,26-27H2,1-2H3/b14-13+,20-16+
InChIKeyVFKYLHYXRBSKAR-ZWWNTAHPSA-N
XLogP9.97
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.58
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,4-bis[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]benzene?
The IUPAC name of 2-bromo-1,4-bis[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]benzene (CID 46883781) is 2-bromo-1,4-bis[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]benzene.
What is the SMILES notation for 2-bromo-1,4-bis[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]benzene?
The canonical SMILES for 2-bromo-1,4-bis[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]benzene is COc1ccc(/C=C/c2ccc(/C=C/c3ccc(OC)c(OCc4ccccc4)c3)c(Br)c2)cc1OCc1ccccc1.
What is the InChIKey of 2-bromo-1,4-bis[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]benzene?
The InChIKey is VFKYLHYXRBSKAR-ZWWNTAHPSA-N. The full InChI is InChI=1S/C38H33BrO4/c1-40-35-21-17-29(24-37(35)42-26-31-9-5-3-6-10-31)14-13-28-15-19-33(34(39)23-28)20-16-30-18-22-36(41-2)38(25-30)43-27-32-11-7-4-8-12-32/h3-25H,26-27H2,1-2H3/b14-13+,20-16+.
What are the key properties of 2-bromo-1,4-bis[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]benzene?
2-bromo-1,4-bis[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]benzene has a molecular weight of 633.58 g/mol, XLogP of 9.97, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,4-bis[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]benzene is sourced from PubChem (CID 46883781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).