(1Z,3Z)-1-dimethoxyphosphoryl-2-hydroxy-4-methoxy-4-phenylbuta-1,3-diene-1-diazonium

C13H16N2O5P+ — CID 11045102

IUPAC(1Z,3Z)-1-dimethoxyphosphoryl-2-hydroxy-4-methoxy-4-phenylbuta-1,3-diene-1-diazonium
SMILESCO/C(=C\C(O)=C(/[N+]#N)P(=O)(OC)OC)c1ccccc1
InChIInChI=1S/C13H15N2O5P/c1-18-12(10-7-5-4-6-8-10)9-11(16)13(15-14)21(17,19-2)20-3/h4-9H,1-3H3/p+1/b12-9-
InChIKeyFCHKORGCFZUWRF-XFXZXTDPSA-O
MW311.25 g/mol
LogP3.74
Rot. Bonds6

About (1Z,3Z)-1-dimethoxyphosphoryl-2-hydroxy-4-methoxy-4-phenylbuta-1,3-diene-1-diazonium

(1Z,3Z)-1-dimethoxyphosphoryl-2-hydroxy-4-methoxy-4-phenylbuta-1,3-diene-1-diazonium (PubChem CID 11045102) has the molecular formula C13H16N2O5P+ and a molecular weight of 311.25 g/mol. Its IUPAC name is (1Z,3Z)-1-dimethoxyphosphoryl-2-hydroxy-4-methoxy-4-phenylbuta-1,3-diene-1-diazonium.

Molecular Properties

Compound Name(1Z,3Z)-1-dimethoxyphosphoryl-2-hydroxy-4-methoxy-4-phenylbuta-1,3-diene-1-diazonium
PubChem CID11045102
Molecular FormulaC13H16N2O5P+
Molecular Weight311.25 g/mol
Exact Mass311.08
IUPAC Name(1Z,3Z)-1-dimethoxyphosphoryl-2-hydroxy-4-methoxy-4-phenylbuta-1,3-diene-1-diazonium
SMILESCO/C(=C\C(O)=C(/[N+]#N)P(=O)(OC)OC)c1ccccc1
InChIInChI=1S/C13H15N2O5P/c1-18-12(10-7-5-4-6-8-10)9-11(16)13(15-14)21(17,19-2)20-3/h4-9H,1-3H3/p+1/b12-9-
InChIKeyFCHKORGCFZUWRF-XFXZXTDPSA-O
XLogP3.74
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-4,4-dimethyl-1-phenylpent-1-en-3-one
CID 72743571
ethyl (E)-3-methoxy-3-phenylprop-2-enoate
CID 68584261
methyl (Z)-4-oxo-4-phenyl-2-sulfanylbut-2-enoate
CID 143031018
1-methoxybut-1-enylbenzene
CID 69305429
(4Z)-5-methoxy-5-phenyl-3-(trifluoromethyl)penta-2,4-dienenitrile
CID 134849106
2-[2-[(Z)-3-methoxy-3-phenylprop-2-enoyl]phenyl]acetic acid
CID 6442912
(1Z,3E)-1-hydroxy-1-methoxy-4-phenylpenta-1,3-diene-2-diazonium
CID 11063834
[(E)-2-chloro-1-dimethoxyphosphoryl-2-phenylethenyl]benzene
CID 15833901
[(Z)-1-methoxy-2-nitroethenyl]benzene
CID 134895060
(Z)-4-methoxy-4-phenylbut-3-enenitrile
CID 13065937
(E)-1-dimethoxyphosphoryl-2-phenylethenol
CID 14736137
(1-methoxy-2-phenoxyethenyl)benzene
CID 164530223

Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-1-dimethoxyphosphoryl-2-hydroxy-4-methoxy-4-phenylbuta-1,3-diene-1-diazonium?
The IUPAC name of (1Z,3Z)-1-dimethoxyphosphoryl-2-hydroxy-4-methoxy-4-phenylbuta-1,3-diene-1-diazonium (CID 11045102) is (1Z,3Z)-1-dimethoxyphosphoryl-2-hydroxy-4-methoxy-4-phenylbuta-1,3-diene-1-diazonium.
What is the SMILES notation for (1Z,3Z)-1-dimethoxyphosphoryl-2-hydroxy-4-methoxy-4-phenylbuta-1,3-diene-1-diazonium?
The canonical SMILES for (1Z,3Z)-1-dimethoxyphosphoryl-2-hydroxy-4-methoxy-4-phenylbuta-1,3-diene-1-diazonium is CO/C(=C\C(O)=C(/[N+]#N)P(=O)(OC)OC)c1ccccc1.
What is the InChIKey of (1Z,3Z)-1-dimethoxyphosphoryl-2-hydroxy-4-methoxy-4-phenylbuta-1,3-diene-1-diazonium?
The InChIKey is FCHKORGCFZUWRF-XFXZXTDPSA-O. The full InChI is InChI=1S/C13H15N2O5P/c1-18-12(10-7-5-4-6-8-10)9-11(16)13(15-14)21(17,19-2)20-3/h4-9H,1-3H3/p+1/b12-9-.
What are the key properties of (1Z,3Z)-1-dimethoxyphosphoryl-2-hydroxy-4-methoxy-4-phenylbuta-1,3-diene-1-diazonium?
(1Z,3Z)-1-dimethoxyphosphoryl-2-hydroxy-4-methoxy-4-phenylbuta-1,3-diene-1-diazonium has a molecular weight of 311.25 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-1-dimethoxyphosphoryl-2-hydroxy-4-methoxy-4-phenylbuta-1,3-diene-1-diazonium is sourced from PubChem (CID 11045102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).