1-[(Z)-1,2-bis[4-methoxy-3-(methoxymethoxy)phenyl]ethenyl]-2-bromo-3,4,5-trimethoxybenzene

C29H33BrO9 — CID 46933742

IUPAC1-[(Z)-1,2-bis[4-methoxy-3-(methoxymethoxy)phenyl]ethenyl]-2-bromo-3,4,5-trimethoxybenzene
SMILESCOCOc1cc(/C=C(/c2ccc(OC)c(OCOC)c2)c2cc(OC)c(OC)c(OC)c2Br)ccc1OC
InChIInChI=1S/C29H33BrO9/c1-31-16-38-24-13-18(8-10-22(24)33-3)12-20(19-9-11-23(34-4)25(14-19)39-17-32-2)21-15-26(35-5)28(36-6)29(37-7)27(21)30/h8-15H,16-17H2,1-7H3/b20-12-
InChIKeyCTQBZHVGVZEZAM-NDENLUEZSA-N
MW605.48 g/mol
LogP6.05
Rot. Bonds14

About 1-[(Z)-1,2-bis[4-methoxy-3-(methoxymethoxy)phenyl]ethenyl]-2-bromo-3,4,5-trimethoxybenzene

1-[(Z)-1,2-bis[4-methoxy-3-(methoxymethoxy)phenyl]ethenyl]-2-bromo-3,4,5-trimethoxybenzene (PubChem CID 46933742) has the molecular formula C29H33BrO9 and a molecular weight of 605.48 g/mol. Its IUPAC name is 1-[(Z)-1,2-bis[4-methoxy-3-(methoxymethoxy)phenyl]ethenyl]-2-bromo-3,4,5-trimethoxybenzene.

Molecular Properties

Compound Name1-[(Z)-1,2-bis[4-methoxy-3-(methoxymethoxy)phenyl]ethenyl]-2-bromo-3,4,5-trimethoxybenzene
PubChem CID46933742
Molecular FormulaC29H33BrO9
Molecular Weight605.48 g/mol
Exact Mass604.13
IUPAC Name1-[(Z)-1,2-bis[4-methoxy-3-(methoxymethoxy)phenyl]ethenyl]-2-bromo-3,4,5-trimethoxybenzene
SMILESCOCOc1cc(/C=C(/c2ccc(OC)c(OCOC)c2)c2cc(OC)c(OC)c(OC)c2Br)ccc1OC
InChIInChI=1S/C29H33BrO9/c1-31-16-38-24-13-18(8-10-22(24)33-3)12-20(19-9-11-23(34-4)25(14-19)39-17-32-2)21-15-26(35-5)28(36-6)29(37-7)27(21)30/h8-15H,16-17H2,1-7H3/b20-12-
InChIKeyCTQBZHVGVZEZAM-NDENLUEZSA-N
XLogP6.05
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.48
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

8-Bromo-7-methoxy-4-(3,4,5-trimethoxyphenyl)-1,2-dihydronaphthalene
CID 60144550
1-Bromo-2-methoxy-5-(3,4,5-trimethoxyphenyl)naphthalene
CID 60144868
(2E,6E)-2,6-bis[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-4-propan-2-ylcyclohexan-1-one
CID 127033126
5-[(Z)-2-(3-Bromo-4-methoxy-phenyl)-vinyl]-1,2,3-trimethoxy-benzene
CID 10915864
1-Bromo-2-[(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxybenzene
CID 11760338
5-[(E)-2-(3-Bromo-4-methoxy-phenyl)-vinyl]-1,2,3-trimethoxy-benzene
CID 10915865
4-bromo-1-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-(methoxymethoxy)propan-2-yl]oxy-2-methoxybenzene
CID 71575587
1,3-Dibromo-5-[(2,3-dibromo-4,5-dimethoxyphenyl)methyl]-2,4,6-trimethoxybenzene
CID 23426698
1,3-Dibromo-2-[(3,4-dimethoxyphenyl)methyl]-4,5,6-trimethoxybenzene
CID 44632494
5-[(Z)-1-(2-bromo-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 46933585
1-[(Z)-1,2-bis(4-methoxyphenyl)ethenyl]-2-bromo-3,4,5-trimethoxybenzene
CID 46933586
[5-[(Z)-2-(2-bromo-3,4,5-trimethoxyphenyl)-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenoxy]-tert-butyl-dimethylsilane
CID 46933587

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1,2-bis[4-methoxy-3-(methoxymethoxy)phenyl]ethenyl]-2-bromo-3,4,5-trimethoxybenzene?
The IUPAC name of 1-[(Z)-1,2-bis[4-methoxy-3-(methoxymethoxy)phenyl]ethenyl]-2-bromo-3,4,5-trimethoxybenzene (CID 46933742) is 1-[(Z)-1,2-bis[4-methoxy-3-(methoxymethoxy)phenyl]ethenyl]-2-bromo-3,4,5-trimethoxybenzene.
What is the SMILES notation for 1-[(Z)-1,2-bis[4-methoxy-3-(methoxymethoxy)phenyl]ethenyl]-2-bromo-3,4,5-trimethoxybenzene?
The canonical SMILES for 1-[(Z)-1,2-bis[4-methoxy-3-(methoxymethoxy)phenyl]ethenyl]-2-bromo-3,4,5-trimethoxybenzene is COCOc1cc(/C=C(/c2ccc(OC)c(OCOC)c2)c2cc(OC)c(OC)c(OC)c2Br)ccc1OC.
What is the InChIKey of 1-[(Z)-1,2-bis[4-methoxy-3-(methoxymethoxy)phenyl]ethenyl]-2-bromo-3,4,5-trimethoxybenzene?
The InChIKey is CTQBZHVGVZEZAM-NDENLUEZSA-N. The full InChI is InChI=1S/C29H33BrO9/c1-31-16-38-24-13-18(8-10-22(24)33-3)12-20(19-9-11-23(34-4)25(14-19)39-17-32-2)21-15-26(35-5)28(36-6)29(37-7)27(21)30/h8-15H,16-17H2,1-7H3/b20-12-.
What are the key properties of 1-[(Z)-1,2-bis[4-methoxy-3-(methoxymethoxy)phenyl]ethenyl]-2-bromo-3,4,5-trimethoxybenzene?
1-[(Z)-1,2-bis[4-methoxy-3-(methoxymethoxy)phenyl]ethenyl]-2-bromo-3,4,5-trimethoxybenzene has a molecular weight of 605.48 g/mol, XLogP of 6.05, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1,2-bis[4-methoxy-3-(methoxymethoxy)phenyl]ethenyl]-2-bromo-3,4,5-trimethoxybenzene is sourced from PubChem (CID 46933742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).