[2-bromo-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-trihydroxyphosphanium

C18H21BrO8P+ — CID 89269632

IUPAC[2-bromo-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-trihydroxyphosphanium
SMILESCOc1cc(/C=C\c2ccc(OC)c(O[P+](O)(O)O)c2Br)cc(OC)c1OC
InChIInChI=1S/C18H21BrO8P/c1-23-13-8-7-12(16(19)18(13)27-28(20,21)22)6-5-11-9-14(24-2)17(26-4)15(10-11)25-3/h5-10,20-22H,1-4H3/q+1/b6-5-
InChIKeyXZEMTYBFXFGQNB-WAYWQWQTSA-N
MW476.24 g/mol
LogP3.69
Rot. Bonds8

About [2-bromo-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-trihydroxyphosphanium

[2-bromo-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-trihydroxyphosphanium (PubChem CID 89269632) has the molecular formula C18H21BrO8P+ and a molecular weight of 476.24 g/mol. Its IUPAC name is [2-bromo-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-trihydroxyphosphanium.

Molecular Properties

Compound Name[2-bromo-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-trihydroxyphosphanium
PubChem CID89269632
Molecular FormulaC18H21BrO8P+
Molecular Weight476.24 g/mol
Exact Mass475.02
IUPAC Name[2-bromo-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-trihydroxyphosphanium
SMILESCOc1cc(/C=C\c2ccc(OC)c(O[P+](O)(O)O)c2Br)cc(OC)c1OC
InChIInChI=1S/C18H21BrO8P/c1-23-13-8-7-12(16(19)18(13)27-28(20,21)22)6-5-11-9-14(24-2)17(26-4)15(10-11)25-3/h5-10,20-22H,1-4H3/q+1/b6-5-
InChIKeyXZEMTYBFXFGQNB-WAYWQWQTSA-N
XLogP3.69
TPSA106.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.24
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]naphthalene
CID 59742495
[2-hydroxy-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 53465498
3-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diamine
CID 22349249
1,2,3,4,5-pentabromo-6-[2-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]ethenyl]benzene
CID 141245082
2-[[3-(2-bromo-3,4,5-trimethoxyphenyl)-3-hydroxypropyl]amino]-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
CID 134378247
3-[2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diol
CID 69301541
tetrasodium;[3-[(Z)-2-(3,4-dimethoxy-5-phosphonatooxyphenyl)ethenyl]-2-hydroxy-6-methoxyphenyl] phosphate
CID 44584311
5-[(E)-2-(4-fluoro-2-methoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 175460433
1,2,3-trimethoxy-5-[2-(2,4,5-trimethoxyphenyl)ethenyl]benzene
CID 85446251
disodium;[2,6-dimethoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate
CID 58600722
(1E,4E)-1-(2,3,4-trimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
CID 46231643
1-methoxy-2,3-dinitro-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene
CID 24854190

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-trihydroxyphosphanium?
The IUPAC name of [2-bromo-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-trihydroxyphosphanium (CID 89269632) is [2-bromo-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-trihydroxyphosphanium.
What is the SMILES notation for [2-bromo-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-trihydroxyphosphanium?
The canonical SMILES for [2-bromo-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-trihydroxyphosphanium is COc1cc(/C=C\c2ccc(OC)c(O[P+](O)(O)O)c2Br)cc(OC)c1OC.
What is the InChIKey of [2-bromo-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-trihydroxyphosphanium?
The InChIKey is XZEMTYBFXFGQNB-WAYWQWQTSA-N. The full InChI is InChI=1S/C18H21BrO8P/c1-23-13-8-7-12(16(19)18(13)27-28(20,21)22)6-5-11-9-14(24-2)17(26-4)15(10-11)25-3/h5-10,20-22H,1-4H3/q+1/b6-5-.
What are the key properties of [2-bromo-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-trihydroxyphosphanium?
[2-bromo-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-trihydroxyphosphanium has a molecular weight of 476.24 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-trihydroxyphosphanium is sourced from PubChem (CID 89269632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).