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

C20H18F2N2O5 — CID 2128324

IUPAC[2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)NC(=O)NCc1ccccc1
InChIInChI=1S/C20H18F2N2O5/c21-19(22)29-16-9-6-14(7-10-16)8-11-18(26)28-13-17(25)24-20(27)23-12-15-4-2-1-3-5-15/h1-11,19H,12-13H2,(H2,23,24,25,27)/b11-8+
InChIKeyPGCLHUPTFAWXJH-DHZHZOJOSA-N
MW404.37 g/mol
LogP2.87
Rot. Bonds8

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

[2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (PubChem CID 2128324) has the molecular formula C20H18F2N2O5 and a molecular weight of 404.37 g/mol. Its IUPAC name is [2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
PubChem CID2128324
Molecular FormulaC20H18F2N2O5
Molecular Weight404.37 g/mol
Exact Mass404.12
IUPAC Name[2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)NC(=O)NCc1ccccc1
InChIInChI=1S/C20H18F2N2O5/c21-19(22)29-16-9-6-14(7-10-16)8-11-18(26)28-13-17(25)24-20(27)23-12-15-4-2-1-3-5-15/h1-11,19H,12-13H2,(H2,23,24,25,27)/b11-8+
InChIKeyPGCLHUPTFAWXJH-DHZHZOJOSA-N
XLogP2.87
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 27875047
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996518
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 4554872
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996609
[2-(methylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 6212532
[2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2495798
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 2477417
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 2414185
[2-(3-ethylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996427
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509041
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 42967635
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996846

Frequently Asked Questions

What is the IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (CID 2128324) is [2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)NC(=O)NCc1ccccc1.
What is the InChIKey of [2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is PGCLHUPTFAWXJH-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H18F2N2O5/c21-19(22)29-16-9-6-14(7-10-16)8-11-18(26)28-13-17(25)24-20(27)23-12-15-4-2-1-3-5-15/h1-11,19H,12-13H2,(H2,23,24,25,27)/b11-8+.
What are the key properties of [2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
[2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 404.37 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 2128324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).