1-bromo-5-[(E)-3-(5-bromo-2,4-dimethoxyphenyl)but-1-enyl]-2,4-dimethoxybenzene

C20H22Br2O4 — CID 14972406

IUPAC1-bromo-5-[(E)-3-(5-bromo-2,4-dimethoxyphenyl)but-1-enyl]-2,4-dimethoxybenzene
SMILESCOc1cc(OC)c(/C=C/C(C)c2cc(Br)c(OC)cc2OC)cc1Br
InChIInChI=1S/C20H22Br2O4/c1-12(14-9-16(22)20(26-5)11-18(14)24-3)6-7-13-8-15(21)19(25-4)10-17(13)23-2/h6-12H,1-5H3/b7-6+
InChIKeyIUULLVFYNPMIDI-VOTSOKGWSA-N
MW486.20 g/mol
LogP6.06
Rot. Bonds7

About 1-bromo-5-[(E)-3-(5-bromo-2,4-dimethoxyphenyl)but-1-enyl]-2,4-dimethoxybenzene

1-bromo-5-[(E)-3-(5-bromo-2,4-dimethoxyphenyl)but-1-enyl]-2,4-dimethoxybenzene (PubChem CID 14972406) has the molecular formula C20H22Br2O4 and a molecular weight of 486.20 g/mol. Its IUPAC name is 1-bromo-5-[(E)-3-(5-bromo-2,4-dimethoxyphenyl)but-1-enyl]-2,4-dimethoxybenzene.

Molecular Properties

Compound Name1-bromo-5-[(E)-3-(5-bromo-2,4-dimethoxyphenyl)but-1-enyl]-2,4-dimethoxybenzene
PubChem CID14972406
Molecular FormulaC20H22Br2O4
Molecular Weight486.20 g/mol
Exact Mass483.99
IUPAC Name1-bromo-5-[(E)-3-(5-bromo-2,4-dimethoxyphenyl)but-1-enyl]-2,4-dimethoxybenzene
SMILESCOc1cc(OC)c(/C=C/C(C)c2cc(Br)c(OC)cc2OC)cc1Br
InChIInChI=1S/C20H22Br2O4/c1-12(14-9-16(22)20(26-5)11-18(14)24-3)6-7-13-8-15(21)19(25-4)10-17(13)23-2/h6-12H,1-5H3/b7-6+
InChIKeyIUULLVFYNPMIDI-VOTSOKGWSA-N
XLogP6.06
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.20
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-bromo-2,4-dimethoxyphenyl)prop-2-enoic acid
CID 876360
1-bromo-4-[1-(4-bromo-2,5-dimethoxyphenyl)-2-methylpropyl]-2,5-dimethoxybenzene
CID 71326987
1,2,4-trimethoxy-5-[(E)-1-(2,4,5-trimethoxyphenyl)pent-1-en-3-yl]benzene
CID 53358553
2-amino-1-(5-bromo-2,4-dimethoxyphenyl)ethanol
CID 84714352
(2S)-2-amino-2-(5-bromo-2,4-dimethoxyphenyl)ethanol
CID 66516031
1,4-bis[2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-2-(3,7-dimethyloctoxy)-5-methoxybenzene
CID 90703058
2-(2,4,5-trimethoxyphenyl)propanal
CID 46896304
1,4-dimethoxy-2-[(E)-3-methylbut-1-enyl]benzene
CID 130417604
1-amino-4-(5-bromo-2,4-dimethoxyphenyl)pentan-2-ol
CID 83925936
1-(5-bromo-2,4-dimethoxyphenyl)-N-(4-iodophenyl)methanimine
CID 1272173
2-amino-1-(4-bromo-2,5-dimethoxyphenyl)propan-1-ol
CID 58644855
1-(5-bromo-2,4-dimethoxyphenyl)-N-(4-phenoxyphenyl)methanimine
CID 4506437

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-[(E)-3-(5-bromo-2,4-dimethoxyphenyl)but-1-enyl]-2,4-dimethoxybenzene?
The IUPAC name of 1-bromo-5-[(E)-3-(5-bromo-2,4-dimethoxyphenyl)but-1-enyl]-2,4-dimethoxybenzene (CID 14972406) is 1-bromo-5-[(E)-3-(5-bromo-2,4-dimethoxyphenyl)but-1-enyl]-2,4-dimethoxybenzene.
What is the SMILES notation for 1-bromo-5-[(E)-3-(5-bromo-2,4-dimethoxyphenyl)but-1-enyl]-2,4-dimethoxybenzene?
The canonical SMILES for 1-bromo-5-[(E)-3-(5-bromo-2,4-dimethoxyphenyl)but-1-enyl]-2,4-dimethoxybenzene is COc1cc(OC)c(/C=C/C(C)c2cc(Br)c(OC)cc2OC)cc1Br.
What is the InChIKey of 1-bromo-5-[(E)-3-(5-bromo-2,4-dimethoxyphenyl)but-1-enyl]-2,4-dimethoxybenzene?
The InChIKey is IUULLVFYNPMIDI-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H22Br2O4/c1-12(14-9-16(22)20(26-5)11-18(14)24-3)6-7-13-8-15(21)19(25-4)10-17(13)23-2/h6-12H,1-5H3/b7-6+.
What are the key properties of 1-bromo-5-[(E)-3-(5-bromo-2,4-dimethoxyphenyl)but-1-enyl]-2,4-dimethoxybenzene?
1-bromo-5-[(E)-3-(5-bromo-2,4-dimethoxyphenyl)but-1-enyl]-2,4-dimethoxybenzene has a molecular weight of 486.20 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-[(E)-3-(5-bromo-2,4-dimethoxyphenyl)but-1-enyl]-2,4-dimethoxybenzene is sourced from PubChem (CID 14972406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).