[5-[3-(3-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate

C18H16FNO4 — CID 67337899

IUPAC[5-[3-(3-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
SMILESCOc1ccc(C=CC(=O)Nc2cccc(F)c2)cc1OC(C)=O
InChIInChI=1S/C18H16FNO4/c1-12(21)24-17-10-13(6-8-16(17)23-2)7-9-18(22)20-15-5-3-4-14(19)11-15/h3-11H,1-2H3,(H,20,22)
InChIKeyXUURWYLBXBVXSY-UHFFFAOYSA-N
MW329.33 g/mol
LogP3.41
Rot. Bonds5

About [5-[3-(3-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate

[5-[3-(3-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate (PubChem CID 67337899) has the molecular formula C18H16FNO4 and a molecular weight of 329.33 g/mol. Its IUPAC name is [5-[3-(3-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[5-[3-(3-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
PubChem CID67337899
Molecular FormulaC18H16FNO4
Molecular Weight329.33 g/mol
Exact Mass329.11
IUPAC Name[5-[3-(3-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
SMILESCOc1ccc(C=CC(=O)Nc2cccc(F)c2)cc1OC(C)=O
InChIInChI=1S/C18H16FNO4/c1-12(21)24-17-10-13(6-8-16(17)23-2)7-9-18(22)20-15-5-3-4-14(19)11-15/h3-11H,1-2H3,(H,20,22)
InChIKeyXUURWYLBXBVXSY-UHFFFAOYSA-N
XLogP3.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]benzoic acid
CID 154343618
(E)-3-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-N-hydroxyprop-2-enamide
CID 88960787
(E)-3-(3,5-dimethoxyphenyl)-N-(3-fluorophenyl)prop-2-enamide
CID 9072399
3-(3,4-dimethoxyphenyl)-N-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enamide
CID 176732514
3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]benzamide
CID 73391551
(E)-3-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359720
[2-methoxy-4-[(E)-3-oxo-3-(4-sulfanylanilino)prop-1-enyl]phenyl] acetate
CID 129252363
(E)-3-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)prop-2-enamide
CID 30779152
[5-[(E)-3-(3-chloro-2-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 67340370
(E)-3-(3,4-dihydroxyphenyl)-N-(3-fluorophenyl)prop-2-enamide
CID 46907512
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-fluorophenyl)prop-2-enamide
CID 2071503
(Z)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 2306389

Frequently Asked Questions

What is the IUPAC name of [5-[3-(3-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
The IUPAC name of [5-[3-(3-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate (CID 67337899) is [5-[3-(3-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [5-[3-(3-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [5-[3-(3-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate is COc1ccc(C=CC(=O)Nc2cccc(F)c2)cc1OC(C)=O.
What is the InChIKey of [5-[3-(3-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
The InChIKey is XUURWYLBXBVXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO4/c1-12(21)24-17-10-13(6-8-16(17)23-2)7-9-18(22)20-15-5-3-4-14(19)11-15/h3-11H,1-2H3,(H,20,22).
What are the key properties of [5-[3-(3-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
[5-[3-(3-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate has a molecular weight of 329.33 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(3-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 67337899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).