[1-phosphono-2-(2,4,5-trimethoxyphenyl)ethenyl]phosphonic acid

C11H16O9P2 — CID 130362555

IUPAC[1-phosphono-2-(2,4,5-trimethoxyphenyl)ethenyl]phosphonic acid
SMILESCOc1cc(OC)c(OC)cc1C=C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C11H16O9P2/c1-18-8-6-10(20-3)9(19-2)4-7(8)5-11(21(12,13)14)22(15,16)17/h4-6H,1-3H3,(H2,12,13,14)(H2,15,16,17)
InChIKeyRYNLXGZMCCOYRJ-UHFFFAOYSA-N
MW354.19 g/mol
LogP1.37
Rot. Bonds6

About [1-phosphono-2-(2,4,5-trimethoxyphenyl)ethenyl]phosphonic acid

[1-phosphono-2-(2,4,5-trimethoxyphenyl)ethenyl]phosphonic acid (PubChem CID 130362555) has the molecular formula C11H16O9P2 and a molecular weight of 354.19 g/mol. Its IUPAC name is [1-phosphono-2-(2,4,5-trimethoxyphenyl)ethenyl]phosphonic acid.

Molecular Properties

Compound Name[1-phosphono-2-(2,4,5-trimethoxyphenyl)ethenyl]phosphonic acid
PubChem CID130362555
Molecular FormulaC11H16O9P2
Molecular Weight354.19 g/mol
Exact Mass354.03
IUPAC Name[1-phosphono-2-(2,4,5-trimethoxyphenyl)ethenyl]phosphonic acid
SMILESCOc1cc(OC)c(OC)cc1C=C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C11H16O9P2/c1-18-8-6-10(20-3)9(19-2)4-7(8)5-11(21(12,13)14)22(15,16)17/h4-6H,1-3H3,(H2,12,13,14)(H2,15,16,17)
InChIKeyRYNLXGZMCCOYRJ-UHFFFAOYSA-N
XLogP1.37
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-enal
CID 79330789
ethane;2,4,5-trimethoxybenzaldehyde
CID 144606441
(E)-2-methyl-1,3-bis(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 70789310
2-[(2,4,5-trimethoxyphenyl)methylidene]butan-1-ol
CID 79335319
1,2,4-trimethoxy-5-prop-1-enylbenzene
CID 17903
(Z)-2-(4-methylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 83953150
(Z)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enethioamide
CID 845659
ethyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 6515913
1,2,4-trimethoxy-5-(2-nitroethenyl)benzene
CID 134117792
1-hydroxy-2-[(2,4,5-trimethoxyphenyl)methylideneamino]guanidine
CID 5494118
butyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 9447247
N-methyl-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]methanamine
CID 71536298

Frequently Asked Questions

What is the IUPAC name of [1-phosphono-2-(2,4,5-trimethoxyphenyl)ethenyl]phosphonic acid?
The IUPAC name of [1-phosphono-2-(2,4,5-trimethoxyphenyl)ethenyl]phosphonic acid (CID 130362555) is [1-phosphono-2-(2,4,5-trimethoxyphenyl)ethenyl]phosphonic acid.
What is the SMILES notation for [1-phosphono-2-(2,4,5-trimethoxyphenyl)ethenyl]phosphonic acid?
The canonical SMILES for [1-phosphono-2-(2,4,5-trimethoxyphenyl)ethenyl]phosphonic acid is COc1cc(OC)c(OC)cc1C=C(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [1-phosphono-2-(2,4,5-trimethoxyphenyl)ethenyl]phosphonic acid?
The InChIKey is RYNLXGZMCCOYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O9P2/c1-18-8-6-10(20-3)9(19-2)4-7(8)5-11(21(12,13)14)22(15,16)17/h4-6H,1-3H3,(H2,12,13,14)(H2,15,16,17).
What are the key properties of [1-phosphono-2-(2,4,5-trimethoxyphenyl)ethenyl]phosphonic acid?
[1-phosphono-2-(2,4,5-trimethoxyphenyl)ethenyl]phosphonic acid has a molecular weight of 354.19 g/mol, XLogP of 1.37, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-phosphono-2-(2,4,5-trimethoxyphenyl)ethenyl]phosphonic acid is sourced from PubChem (CID 130362555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).