[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

C19H14F2N2O4 — CID 7996846

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESN#Cc1ccccc1NC(=O)COC(=O)/C=C/c1ccc(OC(F)F)cc1
InChIInChI=1S/C19H14F2N2O4/c20-19(21)27-15-8-5-13(6-9-15)7-10-18(25)26-12-17(24)23-16-4-2-1-3-14(16)11-22/h1-10,19H,12H2,(H,23,24)/b10-7+
InChIKeyCNUXYCAFBKJONX-JXMROGBWSA-N
MW372.33 g/mol
LogP3.35
Rot. Bonds7

About [2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (PubChem CID 7996846) has the molecular formula C19H14F2N2O4 and a molecular weight of 372.33 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
PubChem CID7996846
Molecular FormulaC19H14F2N2O4
Molecular Weight372.33 g/mol
Exact Mass372.09
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESN#Cc1ccccc1NC(=O)COC(=O)/C=C/c1ccc(OC(F)F)cc1
InChIInChI=1S/C19H14F2N2O4/c20-19(21)27-15-8-5-13(6-9-15)7-10-18(25)26-12-17(24)23-16-4-2-1-3-14(16)11-22/h1-10,19H,12H2,(H,23,24)/b10-7+
InChIKeyCNUXYCAFBKJONX-JXMROGBWSA-N
XLogP3.35
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996560
[2-(2-cyanoanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7291022
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 7892691
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 6212353
[2-(2-cyanoanilino)-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 4787169
[2-(methylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 6212532
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 5226366
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187349
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 2414185
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 35777999
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 4554872
[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7573583

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (CID 7996846) is [2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is N#Cc1ccccc1NC(=O)COC(=O)/C=C/c1ccc(OC(F)F)cc1.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is CNUXYCAFBKJONX-JXMROGBWSA-N. The full InChI is InChI=1S/C19H14F2N2O4/c20-19(21)27-15-8-5-13(6-9-15)7-10-18(25)26-12-17(24)23-16-4-2-1-3-14(16)11-22/h1-10,19H,12H2,(H,23,24)/b10-7+.
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 372.33 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 7996846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).