[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)-3-methoxybenzoate

C23H18F3NO5 — CID 55326258

IUPAC[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cccc(C(=O)OC(C(=O)Nc2ccc(F)cc2)c2ccccc2)c1OC(F)F
InChIInChI=1S/C23H18F3NO5/c1-30-18-9-5-8-17(20(18)32-23(25)26)22(29)31-19(14-6-3-2-4-7-14)21(28)27-16-12-10-15(24)11-13-16/h2-13,19,23H,1H3,(H,27,28)
InChIKeyJBMXFJHQKBBFBL-UHFFFAOYSA-N
MW445.39 g/mol
LogP4.97
Rot. Bonds8

About [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)-3-methoxybenzoate

[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)-3-methoxybenzoate (PubChem CID 55326258) has the molecular formula C23H18F3NO5 and a molecular weight of 445.39 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)-3-methoxybenzoate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)-3-methoxybenzoate
PubChem CID55326258
Molecular FormulaC23H18F3NO5
Molecular Weight445.39 g/mol
Exact Mass445.11
IUPAC Name[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cccc(C(=O)OC(C(=O)Nc2ccc(F)cc2)c2ccccc2)c1OC(F)F
InChIInChI=1S/C23H18F3NO5/c1-30-18-9-5-8-17(20(18)32-23(25)26)22(29)31-19(14-6-3-2-4-7-14)21(28)27-16-12-10-15(24)11-13-16/h2-13,19,23H,1H3,(H,27,28)
InChIKeyJBMXFJHQKBBFBL-UHFFFAOYSA-N
XLogP4.97
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)-3-methoxybenzoate with MolForge

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Related Compounds

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,5-dimethoxybenzoate
CID 7486928
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-hydroxybenzoate
CID 2646591
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,3-dimethoxybenzoate
CID 2515766
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate
CID 7725604
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-methylfuran-3-carboxylate
CID 7663789
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,5-dimethylfuran-3-carboxylate
CID 2646842
1-O-methyl 2-O-[2-(4-methylanilino)-2-oxo-1-phenylethyl] benzene-1,2-dicarboxylate
CID 56506522
2-(difluoromethoxy)-3-methoxy-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]benzamide
CID 55962117
2-(difluoromethoxy)-3-methoxy-N-(1-phenylethyl)benzamide
CID 51147641
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 8611125
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate
CID 7504677
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8837080

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)-3-methoxybenzoate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)-3-methoxybenzoate (CID 55326258) is [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)-3-methoxybenzoate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)-3-methoxybenzoate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)-3-methoxybenzoate is COc1cccc(C(=O)OC(C(=O)Nc2ccc(F)cc2)c2ccccc2)c1OC(F)F.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)-3-methoxybenzoate?
The InChIKey is JBMXFJHQKBBFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO5/c1-30-18-9-5-8-17(20(18)32-23(25)26)22(29)31-19(14-6-3-2-4-7-14)21(28)27-16-12-10-15(24)11-13-16/h2-13,19,23H,1H3,(H,27,28).
What are the key properties of [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)-3-methoxybenzoate?
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)-3-methoxybenzoate has a molecular weight of 445.39 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)-3-methoxybenzoate is sourced from PubChem (CID 55326258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).