[4-[(E,3E)-3-hydroxyiminoprop-1-enyl]-2-methoxyphenyl] acetate

C12H13NO4 — CID 14578558

IUPAC[4-[(E,3E)-3-hydroxyiminoprop-1-enyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=C/C=N/O)ccc1OC(C)=O
InChIInChI=1S/C12H13NO4/c1-9(14)17-11-6-5-10(4-3-7-13-15)8-12(11)16-2/h3-8,15H,1-2H3/b4-3+,13-7+
InChIKeyPITLUFCSOKSGEI-LIDPDAEMSA-N
MW235.24 g/mol
LogP2.09
Rot. Bonds4

About [4-[(E,3E)-3-hydroxyiminoprop-1-enyl]-2-methoxyphenyl] acetate

[4-[(E,3E)-3-hydroxyiminoprop-1-enyl]-2-methoxyphenyl] acetate (PubChem CID 14578558) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is [4-[(E,3E)-3-hydroxyiminoprop-1-enyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(E,3E)-3-hydroxyiminoprop-1-enyl]-2-methoxyphenyl] acetate
PubChem CID14578558
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name[4-[(E,3E)-3-hydroxyiminoprop-1-enyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=C/C=N/O)ccc1OC(C)=O
InChIInChI=1S/C12H13NO4/c1-9(14)17-11-6-5-10(4-3-7-13-15)8-12(11)16-2/h3-8,15H,1-2H3/b4-3+,13-7+
InChIKeyPITLUFCSOKSGEI-LIDPDAEMSA-N
XLogP2.09
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(hydroxyiminomethyl)-2-methoxyphenyl] acetate
CID 4619738
[4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 10858041
3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl acetate
CID 613644
(NZ)-N-[(E)-3-(3-cyclopentyloxy-4-methoxyphenyl)prop-2-enylidene]hydroxylamine
CID 10106724
[4-[(Z)-2-fluoro-3-hydroxyprop-1-enyl]-2-methoxyphenyl] acetate
CID 11264939
[4-[[5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-2-methoxyphenyl] acetate
CID 1381563
[2-methoxy-4-(2-nitroprop-1-enyl)phenyl] acetate
CID 4223737
(2-acetyl-3-methoxyphenyl) (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
CID 71569085
[2-methoxy-4-[(E)-3-oxo-3-(4-sulfanylanilino)prop-1-enyl]phenyl] acetate
CID 129252363
[2-methoxy-4-[(E)-4-nitropent-1-enyl]phenyl] acetate
CID 13436227
(4-acetamidophenyl) 3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
CID 68927471
[2-methoxy-5-(2-nitroethenyl)phenyl] acetate
CID 131865778

Frequently Asked Questions

What is the IUPAC name of [4-[(E,3E)-3-hydroxyiminoprop-1-enyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(E,3E)-3-hydroxyiminoprop-1-enyl]-2-methoxyphenyl] acetate (CID 14578558) is [4-[(E,3E)-3-hydroxyiminoprop-1-enyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(E,3E)-3-hydroxyiminoprop-1-enyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(E,3E)-3-hydroxyiminoprop-1-enyl]-2-methoxyphenyl] acetate is COc1cc(/C=C/C=N/O)ccc1OC(C)=O.
What is the InChIKey of [4-[(E,3E)-3-hydroxyiminoprop-1-enyl]-2-methoxyphenyl] acetate?
The InChIKey is PITLUFCSOKSGEI-LIDPDAEMSA-N. The full InChI is InChI=1S/C12H13NO4/c1-9(14)17-11-6-5-10(4-3-7-13-15)8-12(11)16-2/h3-8,15H,1-2H3/b4-3+,13-7+.
What are the key properties of [4-[(E,3E)-3-hydroxyiminoprop-1-enyl]-2-methoxyphenyl] acetate?
[4-[(E,3E)-3-hydroxyiminoprop-1-enyl]-2-methoxyphenyl] acetate has a molecular weight of 235.24 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E,3E)-3-hydroxyiminoprop-1-enyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 14578558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).