[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate

C24H21F2NO5 — CID 46617876

IUPAC[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)Nc2cc(F)ccc2F)ccc1OCc1ccccc1
InChIInChI=1S/C24H21F2NO5/c1-15(23(28)27-20-13-18(25)9-10-19(20)26)32-24(29)17-8-11-21(22(12-17)30-2)31-14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,27,28)
InChIKeyCEFUTNLKFUYHBP-UHFFFAOYSA-N
MW441.43 g/mol
LogP4.74
Rot. Bonds8

About [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate

[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate (PubChem CID 46617876) has the molecular formula C24H21F2NO5 and a molecular weight of 441.43 g/mol. Its IUPAC name is [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate.

Molecular Properties

Compound Name[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
PubChem CID46617876
Molecular FormulaC24H21F2NO5
Molecular Weight441.43 g/mol
Exact Mass441.14
IUPAC Name[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)Nc2cc(F)ccc2F)ccc1OCc1ccccc1
InChIInChI=1S/C24H21F2NO5/c1-15(23(28)27-20-13-18(25)9-10-19(20)26)32-24(29)17-8-11-21(22(12-17)30-2)31-14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,27,28)
InChIKeyCEFUTNLKFUYHBP-UHFFFAOYSA-N
XLogP4.74
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-anilino-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 7196707
[1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 42969297
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 7196740
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 7196715
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 55419475
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate
CID 8738183
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003063
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-phenylmethoxybenzoate
CID 16522887
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738422
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-methoxy-4-propoxybenzoate
CID 7278224
butan-2-yl 3-methoxy-4-phenylmethoxybenzoate
CID 82186247
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate
CID 43014307

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate?
The IUPAC name of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate (CID 46617876) is [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate.
What is the SMILES notation for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate?
The canonical SMILES for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate is COc1cc(C(=O)OC(C)C(=O)Nc2cc(F)ccc2F)ccc1OCc1ccccc1.
What is the InChIKey of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate?
The InChIKey is CEFUTNLKFUYHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2NO5/c1-15(23(28)27-20-13-18(25)9-10-19(20)26)32-24(29)17-8-11-21(22(12-17)30-2)31-14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,27,28).
What are the key properties of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate?
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate has a molecular weight of 441.43 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate is sourced from PubChem (CID 46617876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).