[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate

C20H19F2NO4 — CID 8740477

IUPAC[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccccc2OC(F)F)cc1
InChIInChI=1S/C20H19F2NO4/c1-13-7-9-15(10-8-13)11-12-18(24)26-14(2)19(25)23-16-5-3-4-6-17(16)27-20(21)22/h3-12,14,20H,1-2H3,(H,23,25)/b12-11+/t14-/m0/s1
InChIKeyIKFVRCGMORJOOZ-GETOMWPZSA-N
MW375.37 g/mol
LogP4.18
Rot. Bonds7

About [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate

[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 8740477) has the molecular formula C20H19F2NO4 and a molecular weight of 375.37 g/mol. Its IUPAC name is [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
PubChem CID8740477
Molecular FormulaC20H19F2NO4
Molecular Weight375.37 g/mol
Exact Mass375.13
IUPAC Name[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccccc2OC(F)F)cc1
InChIInChI=1S/C20H19F2NO4/c1-13-7-9-15(10-8-13)11-12-18(24)26-14(2)19(25)23-16-5-3-4-6-17(16)27-20(21)22/h3-12,14,20H,1-2H3,(H,23,25)/b12-11+/t14-/m0/s1
InChIKeyIKFVRCGMORJOOZ-GETOMWPZSA-N
XLogP4.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 6111697
[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8976115
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 8636355
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 3600561
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(4-methylphenoxy)propanoate
CID 46622069
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 8740445
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 5116580
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996760
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 46622003
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 8740476
[1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 6244851
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 5101559

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate (CID 8740477) is [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccccc2OC(F)F)cc1.
What is the InChIKey of [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is IKFVRCGMORJOOZ-GETOMWPZSA-N. The full InChI is InChI=1S/C20H19F2NO4/c1-13-7-9-15(10-8-13)11-12-18(24)26-14(2)19(25)23-16-5-3-4-6-17(16)27-20(21)22/h3-12,14,20H,1-2H3,(H,23,25)/b12-11+/t14-/m0/s1.
What are the key properties of [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate?
[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 375.37 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 8740477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).