[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-iodobenzoate

C16H12FIO4 — CID 31981645

IUPAC[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-iodobenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(I)cc2)cc1F
InChIInChI=1S/C16H12FIO4/c1-21-15-7-4-11(8-13(15)17)14(19)9-22-16(20)10-2-5-12(18)6-3-10/h2-8H,9H2,1H3
InChIKeyWSMHKORQFFYWGU-UHFFFAOYSA-N
MW414.17 g/mol
LogP3.48
Rot. Bonds5

About [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-iodobenzoate

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-iodobenzoate (PubChem CID 31981645) has the molecular formula C16H12FIO4 and a molecular weight of 414.17 g/mol. Its IUPAC name is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-iodobenzoate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-iodobenzoate
PubChem CID31981645
Molecular FormulaC16H12FIO4
Molecular Weight414.17 g/mol
Exact Mass413.98
IUPAC Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-iodobenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(I)cc2)cc1F
InChIInChI=1S/C16H12FIO4/c1-21-15-7-4-11(8-13(15)17)14(19)9-22-16(20)10-2-5-12(18)6-3-10/h2-8H,9H2,1H3
InChIKeyWSMHKORQFFYWGU-UHFFFAOYSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.17
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991637
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8536807
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7547952
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7679231
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7491072
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8597334
2-amino-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 23354759
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 55406579
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8588920
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 18193422
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 8520615
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methoxybenzoate
CID 2510229

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-iodobenzoate?
The IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-iodobenzoate (CID 31981645) is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-iodobenzoate.
What is the SMILES notation for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-iodobenzoate?
The canonical SMILES for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-iodobenzoate is COc1ccc(C(=O)COC(=O)c2ccc(I)cc2)cc1F.
What is the InChIKey of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-iodobenzoate?
The InChIKey is WSMHKORQFFYWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FIO4/c1-21-15-7-4-11(8-13(15)17)14(19)9-22-16(20)10-2-5-12(18)6-3-10/h2-8H,9H2,1H3.
What are the key properties of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-iodobenzoate?
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-iodobenzoate has a molecular weight of 414.17 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-iodobenzoate is sourced from PubChem (CID 31981645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).