[2-methoxy-5-[(E)-3-(2-methoxycarbonylhydrazinyl)-3-oxo-2-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] acetate

C23H26N2O9 — CID 46886444

IUPAC[2-methoxy-5-[(E)-3-(2-methoxycarbonylhydrazinyl)-3-oxo-2-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] acetate
SMILESCOC(=O)NNC(=O)/C(=C/c1ccc(OC)c(OC(C)=O)c1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H26N2O9/c1-13(26)34-18-10-14(7-8-17(18)29-2)9-16(22(27)24-25-23(28)33-6)15-11-19(30-3)21(32-5)20(12-15)31-4/h7-12H,1-6H3,(H,24,27)(H,25,28)/b16-9+
InChIKeyNNQZDEXYFFGLMH-CXUHLZMHSA-N
MW474.47 g/mol
LogP2.57
Rot. Bonds8

About [2-methoxy-5-[(E)-3-(2-methoxycarbonylhydrazinyl)-3-oxo-2-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] acetate

[2-methoxy-5-[(E)-3-(2-methoxycarbonylhydrazinyl)-3-oxo-2-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] acetate (PubChem CID 46886444) has the molecular formula C23H26N2O9 and a molecular weight of 474.47 g/mol. Its IUPAC name is [2-methoxy-5-[(E)-3-(2-methoxycarbonylhydrazinyl)-3-oxo-2-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-5-[(E)-3-(2-methoxycarbonylhydrazinyl)-3-oxo-2-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] acetate
PubChem CID46886444
Molecular FormulaC23H26N2O9
Molecular Weight474.47 g/mol
Exact Mass474.16
IUPAC Name[2-methoxy-5-[(E)-3-(2-methoxycarbonylhydrazinyl)-3-oxo-2-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] acetate
SMILESCOC(=O)NNC(=O)/C(=C/c1ccc(OC)c(OC(C)=O)c1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H26N2O9/c1-13(26)34-18-10-14(7-8-17(18)29-2)9-16(22(27)24-25-23(28)33-6)15-11-19(30-3)21(32-5)20(12-15)31-4/h7-12H,1-6H3,(H,24,27)(H,25,28)/b16-9+
InChIKeyNNQZDEXYFFGLMH-CXUHLZMHSA-N
XLogP2.57
TPSA130.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(E)-3-(2-methoxycarbonylhydrazinyl)-3-oxo-2-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] acetate?
The IUPAC name of [2-methoxy-5-[(E)-3-(2-methoxycarbonylhydrazinyl)-3-oxo-2-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] acetate (CID 46886444) is [2-methoxy-5-[(E)-3-(2-methoxycarbonylhydrazinyl)-3-oxo-2-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] acetate.
What is the SMILES notation for [2-methoxy-5-[(E)-3-(2-methoxycarbonylhydrazinyl)-3-oxo-2-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] acetate?
The canonical SMILES for [2-methoxy-5-[(E)-3-(2-methoxycarbonylhydrazinyl)-3-oxo-2-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] acetate is COC(=O)NNC(=O)/C(=C/c1ccc(OC)c(OC(C)=O)c1)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of [2-methoxy-5-[(E)-3-(2-methoxycarbonylhydrazinyl)-3-oxo-2-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] acetate?
The InChIKey is NNQZDEXYFFGLMH-CXUHLZMHSA-N. The full InChI is InChI=1S/C23H26N2O9/c1-13(26)34-18-10-14(7-8-17(18)29-2)9-16(22(27)24-25-23(28)33-6)15-11-19(30-3)21(32-5)20(12-15)31-4/h7-12H,1-6H3,(H,24,27)(H,25,28)/b16-9+.
What are the key properties of [2-methoxy-5-[(E)-3-(2-methoxycarbonylhydrazinyl)-3-oxo-2-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] acetate?
[2-methoxy-5-[(E)-3-(2-methoxycarbonylhydrazinyl)-3-oxo-2-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] acetate has a molecular weight of 474.47 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(E)-3-(2-methoxycarbonylhydrazinyl)-3-oxo-2-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] acetate is sourced from PubChem (CID 46886444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).