[3-acetyloxy-2-[(E)-2-formamidoethenyl]phenyl] acetate

C13H13NO5 — CID 19888919

IUPAC[3-acetyloxy-2-[(E)-2-formamidoethenyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(OC(C)=O)c1/C=C/NC=O
InChIInChI=1S/C13H13NO5/c1-9(16)18-12-4-3-5-13(19-10(2)17)11(12)6-7-14-8-15/h3-8H,1-2H3,(H,14,15)/b7-6+
InChIKeyYDFHSFJYJKCBAP-VOTSOKGWSA-N
MW263.25 g/mol
LogP1.25
Rot. Bonds5

About [3-acetyloxy-2-[(E)-2-formamidoethenyl]phenyl] acetate

[3-acetyloxy-2-[(E)-2-formamidoethenyl]phenyl] acetate (PubChem CID 19888919) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is [3-acetyloxy-2-[(E)-2-formamidoethenyl]phenyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-2-[(E)-2-formamidoethenyl]phenyl] acetate
PubChem CID19888919
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name[3-acetyloxy-2-[(E)-2-formamidoethenyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(OC(C)=O)c1/C=C/NC=O
InChIInChI=1S/C13H13NO5/c1-9(16)18-12-4-3-5-13(19-10(2)17)11(12)6-7-14-8-15/h3-8H,1-2H3,(H,14,15)/b7-6+
InChIKeyYDFHSFJYJKCBAP-VOTSOKGWSA-N
XLogP1.25
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[(E)-3-oxoprop-1-enyl]phenyl] acetate
CID 6069153
benzene;(2-ethenylphenyl) acetate
CID 175577038
triphenylen-1-yl acetate
CID 87276472
(1-formylnaphthalen-2-yl) acetate
CID 2063426
(4-formylnaphthalen-1-yl) acetate
CID 15584813
2,6-diacetyloxybenzoic acid
CID 10007406
(3-carbonochloridoyl-2-ethenylphenyl) acetate
CID 153225829
[2-(bromomethoxy)-3-formylphenyl] acetate
CID 90920473
[2-(tert-butyliminomethyl)phenyl] acetate
CID 15905761
(2-acetyloxyphenyl) 2-(2,6-dihydroxyphenyl)acetate
CID 141429997
[2-[4-(2-acetyloxyphenyl)but-2-enyl]phenyl] acetate
CID 123328089
CID 89138557
CID 89138557

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-[(E)-2-formamidoethenyl]phenyl] acetate?
The IUPAC name of [3-acetyloxy-2-[(E)-2-formamidoethenyl]phenyl] acetate (CID 19888919) is [3-acetyloxy-2-[(E)-2-formamidoethenyl]phenyl] acetate.
What is the SMILES notation for [3-acetyloxy-2-[(E)-2-formamidoethenyl]phenyl] acetate?
The canonical SMILES for [3-acetyloxy-2-[(E)-2-formamidoethenyl]phenyl] acetate is CC(=O)Oc1cccc(OC(C)=O)c1/C=C/NC=O.
What is the InChIKey of [3-acetyloxy-2-[(E)-2-formamidoethenyl]phenyl] acetate?
The InChIKey is YDFHSFJYJKCBAP-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H13NO5/c1-9(16)18-12-4-3-5-13(19-10(2)17)11(12)6-7-14-8-15/h3-8H,1-2H3,(H,14,15)/b7-6+.
What are the key properties of [3-acetyloxy-2-[(E)-2-formamidoethenyl]phenyl] acetate?
[3-acetyloxy-2-[(E)-2-formamidoethenyl]phenyl] acetate has a molecular weight of 263.25 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-[(E)-2-formamidoethenyl]phenyl] acetate is sourced from PubChem (CID 19888919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).