[2-acetyloxy-4-[(E)-1-acetyloxy-2-phenylethenyl]-3-nitrophenyl] acetate

C20H17NO8 — CID 10272242

IUPAC[2-acetyloxy-4-[(E)-1-acetyloxy-2-phenylethenyl]-3-nitrophenyl] acetate
SMILESCC(=O)O/C(=C/c1ccccc1)c1ccc(OC(C)=O)c(OC(C)=O)c1[N+](=O)[O-]
InChIInChI=1S/C20H17NO8/c1-12(22)27-17-10-9-16(19(21(25)26)20(17)29-14(3)24)18(28-13(2)23)11-15-7-5-4-6-8-15/h4-11H,1-3H3/b18-11+
InChIKeyBMHJBARZNOYVMN-WOJGMQOQSA-N
MW399.36 g/mol
LogP3.51
Rot. Bonds6

About [2-acetyloxy-4-[(E)-1-acetyloxy-2-phenylethenyl]-3-nitrophenyl] acetate

[2-acetyloxy-4-[(E)-1-acetyloxy-2-phenylethenyl]-3-nitrophenyl] acetate (PubChem CID 10272242) has the molecular formula C20H17NO8 and a molecular weight of 399.36 g/mol. Its IUPAC name is [2-acetyloxy-4-[(E)-1-acetyloxy-2-phenylethenyl]-3-nitrophenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-[(E)-1-acetyloxy-2-phenylethenyl]-3-nitrophenyl] acetate
PubChem CID10272242
Molecular FormulaC20H17NO8
Molecular Weight399.36 g/mol
Exact Mass399.10
IUPAC Name[2-acetyloxy-4-[(E)-1-acetyloxy-2-phenylethenyl]-3-nitrophenyl] acetate
SMILESCC(=O)O/C(=C/c1ccccc1)c1ccc(OC(C)=O)c(OC(C)=O)c1[N+](=O)[O-]
InChIInChI=1S/C20H17NO8/c1-12(22)27-17-10-9-16(19(21(25)26)20(17)29-14(3)24)18(28-13(2)23)11-15-7-5-4-6-8-15/h4-11H,1-3H3/b18-11+
InChIKeyBMHJBARZNOYVMN-WOJGMQOQSA-N
XLogP3.51
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-acetyloxy-4-[(E)-1-acetyloxy-2-phenylethenyl]-3-nitrophenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[(E)-1-acetyloxy-2-phenylethenyl]-3-nitrophenyl] acetate?
The IUPAC name of [2-acetyloxy-4-[(E)-1-acetyloxy-2-phenylethenyl]-3-nitrophenyl] acetate (CID 10272242) is [2-acetyloxy-4-[(E)-1-acetyloxy-2-phenylethenyl]-3-nitrophenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-[(E)-1-acetyloxy-2-phenylethenyl]-3-nitrophenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-[(E)-1-acetyloxy-2-phenylethenyl]-3-nitrophenyl] acetate is CC(=O)O/C(=C/c1ccccc1)c1ccc(OC(C)=O)c(OC(C)=O)c1[N+](=O)[O-].
What is the InChIKey of [2-acetyloxy-4-[(E)-1-acetyloxy-2-phenylethenyl]-3-nitrophenyl] acetate?
The InChIKey is BMHJBARZNOYVMN-WOJGMQOQSA-N. The full InChI is InChI=1S/C20H17NO8/c1-12(22)27-17-10-9-16(19(21(25)26)20(17)29-14(3)24)18(28-13(2)23)11-15-7-5-4-6-8-15/h4-11H,1-3H3/b18-11+.
What are the key properties of [2-acetyloxy-4-[(E)-1-acetyloxy-2-phenylethenyl]-3-nitrophenyl] acetate?
[2-acetyloxy-4-[(E)-1-acetyloxy-2-phenylethenyl]-3-nitrophenyl] acetate has a molecular weight of 399.36 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[(E)-1-acetyloxy-2-phenylethenyl]-3-nitrophenyl] acetate is sourced from PubChem (CID 10272242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).