[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 5-acetyloxy-2-[(dihydroxyamino)oxymethyl]benzoate

C26H25NO9 — CID 89151556

IUPAC[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 5-acetyloxy-2-[(dihydroxyamino)oxymethyl]benzoate
SMILESCOc1cc(/C=C/c2ccc(OC(=O)c3cc(OC(C)=O)ccc3CON(O)O)cc2)cc(OC)c1
InChIInChI=1S/C26H25NO9/c1-17(28)35-22-11-8-20(16-34-27(30)31)25(15-22)26(29)36-21-9-6-18(7-10-21)4-5-19-12-23(32-2)14-24(13-19)33-3/h4-15,30-31H,16H2,1-3H3/b5-4+
InChIKeyZOMRCCVPAMYVDG-SNAWJCMRSA-N
MW495.48 g/mol
LogP4.53
Rot. Bonds10

About [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 5-acetyloxy-2-[(dihydroxyamino)oxymethyl]benzoate

[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 5-acetyloxy-2-[(dihydroxyamino)oxymethyl]benzoate (PubChem CID 89151556) has the molecular formula C26H25NO9 and a molecular weight of 495.48 g/mol. Its IUPAC name is [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 5-acetyloxy-2-[(dihydroxyamino)oxymethyl]benzoate.

Molecular Properties

Compound Name[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 5-acetyloxy-2-[(dihydroxyamino)oxymethyl]benzoate
PubChem CID89151556
Molecular FormulaC26H25NO9
Molecular Weight495.48 g/mol
Exact Mass495.15
IUPAC Name[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 5-acetyloxy-2-[(dihydroxyamino)oxymethyl]benzoate
SMILESCOc1cc(/C=C/c2ccc(OC(=O)c3cc(OC(C)=O)ccc3CON(O)O)cc2)cc(OC)c1
InChIInChI=1S/C26H25NO9/c1-17(28)35-22-11-8-20(16-34-27(30)31)25(15-22)26(29)36-21-9-6-18(7-10-21)4-5-19-12-23(32-2)14-24(13-19)33-3/h4-15,30-31H,16H2,1-3H3/b5-4+
InChIKeyZOMRCCVPAMYVDG-SNAWJCMRSA-N
XLogP4.53
TPSA123.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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 [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 5-acetyloxy-2-[(dihydroxyamino)oxymethyl]benzoate?
The IUPAC name of [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 5-acetyloxy-2-[(dihydroxyamino)oxymethyl]benzoate (CID 89151556) is [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 5-acetyloxy-2-[(dihydroxyamino)oxymethyl]benzoate.
What is the SMILES notation for [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 5-acetyloxy-2-[(dihydroxyamino)oxymethyl]benzoate?
The canonical SMILES for [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 5-acetyloxy-2-[(dihydroxyamino)oxymethyl]benzoate is COc1cc(/C=C/c2ccc(OC(=O)c3cc(OC(C)=O)ccc3CON(O)O)cc2)cc(OC)c1.
What is the InChIKey of [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 5-acetyloxy-2-[(dihydroxyamino)oxymethyl]benzoate?
The InChIKey is ZOMRCCVPAMYVDG-SNAWJCMRSA-N. The full InChI is InChI=1S/C26H25NO9/c1-17(28)35-22-11-8-20(16-34-27(30)31)25(15-22)26(29)36-21-9-6-18(7-10-21)4-5-19-12-23(32-2)14-24(13-19)33-3/h4-15,30-31H,16H2,1-3H3/b5-4+.
What are the key properties of [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 5-acetyloxy-2-[(dihydroxyamino)oxymethyl]benzoate?
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 5-acetyloxy-2-[(dihydroxyamino)oxymethyl]benzoate has a molecular weight of 495.48 g/mol, XLogP of 4.53, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 5-acetyloxy-2-[(dihydroxyamino)oxymethyl]benzoate is sourced from PubChem (CID 89151556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).