[4-acetyloxy-3-(3-azido-3-oxoprop-1-enyl)phenyl] acetate

C13H11N3O5 — CID 71336908

IUPAC[4-acetyloxy-3-(3-azido-3-oxoprop-1-enyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(OC(C)=O)c(C=CC(=O)N=[N+]=[N-])c1
InChIInChI=1S/C13H11N3O5/c1-8(17)20-11-4-5-12(21-9(2)18)10(7-11)3-6-13(19)15-16-14/h3-7H,1-2H3
InChIKeyUREFQQPHEAIHBG-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.39
Rot. Bonds4

About [4-acetyloxy-3-(3-azido-3-oxoprop-1-enyl)phenyl] acetate

[4-acetyloxy-3-(3-azido-3-oxoprop-1-enyl)phenyl] acetate (PubChem CID 71336908) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is [4-acetyloxy-3-(3-azido-3-oxoprop-1-enyl)phenyl] acetate.

Molecular Properties

Compound Name[4-acetyloxy-3-(3-azido-3-oxoprop-1-enyl)phenyl] acetate
PubChem CID71336908
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC Name[4-acetyloxy-3-(3-azido-3-oxoprop-1-enyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(OC(C)=O)c(C=CC(=O)N=[N+]=[N-])c1
InChIInChI=1S/C13H11N3O5/c1-8(17)20-11-4-5-12(21-9(2)18)10(7-11)3-6-13(19)15-16-14/h3-7H,1-2H3
InChIKeyUREFQQPHEAIHBG-UHFFFAOYSA-N
XLogP2.39
TPSA118.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,6,7-trimethoxyphenanthren-9-yl)prop-2-enoyl azide
CID 44576665
(4-acetyloxy-3-ethenylphenyl) 2-methylprop-2-enoate
CID 118696254
3-(3-acetamido-2,5-dimethylphenyl)prop-2-enoyl azide
CID 54263108
3-(2-acetyloxy-5-tert-butylphenyl)prop-2-enoic acid
CID 91083822
(3-acetyl-4-acetyloxyphenyl) acetate
CID 12746015
[3-acetyloxy-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 71324556
(3-azido-4-fluorophenyl) acetate
CID 152536119
[3-acetyloxy-4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]phenyl] acetate
CID 15927207
(3-acetyloxy-4-hydroxyphenyl) acetate
CID 54508975
(3,4-dimethoxyphenyl) acetate
CID 593001
[3-acetyloxy-4-(2,4-diacetyloxybenzoyl)phenyl] acetate
CID 86176236
3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enoyl azide
CID 91053667

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-3-(3-azido-3-oxoprop-1-enyl)phenyl] acetate?
The IUPAC name of [4-acetyloxy-3-(3-azido-3-oxoprop-1-enyl)phenyl] acetate (CID 71336908) is [4-acetyloxy-3-(3-azido-3-oxoprop-1-enyl)phenyl] acetate.
What is the SMILES notation for [4-acetyloxy-3-(3-azido-3-oxoprop-1-enyl)phenyl] acetate?
The canonical SMILES for [4-acetyloxy-3-(3-azido-3-oxoprop-1-enyl)phenyl] acetate is CC(=O)Oc1ccc(OC(C)=O)c(C=CC(=O)N=[N+]=[N-])c1.
What is the InChIKey of [4-acetyloxy-3-(3-azido-3-oxoprop-1-enyl)phenyl] acetate?
The InChIKey is UREFQQPHEAIHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5/c1-8(17)20-11-4-5-12(21-9(2)18)10(7-11)3-6-13(19)15-16-14/h3-7H,1-2H3.
What are the key properties of [4-acetyloxy-3-(3-azido-3-oxoprop-1-enyl)phenyl] acetate?
[4-acetyloxy-3-(3-azido-3-oxoprop-1-enyl)phenyl] acetate has a molecular weight of 289.25 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-3-(3-azido-3-oxoprop-1-enyl)phenyl] acetate is sourced from PubChem (CID 71336908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).