[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate

C18H22F2N2O6 — CID 8837078

IUPAC[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)NC(=O)NCC(C)C)c1OC(F)F
InChIInChI=1S/C18H22F2N2O6/c1-11(2)9-21-18(25)22-14(23)10-27-15(24)8-7-12-5-4-6-13(26-3)16(12)28-17(19)20/h4-8,11,17H,9-10H2,1-3H3,(H2,21,22,23,25)/b8-7+
InChIKeyOZIPEIMHBJINGL-BQYQJAHWSA-N
MW400.38 g/mol
LogP2.33
Rot. Bonds9

About [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate

[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 8837078) has the molecular formula C18H22F2N2O6 and a molecular weight of 400.38 g/mol. Its IUPAC name is [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID8837078
Molecular FormulaC18H22F2N2O6
Molecular Weight400.38 g/mol
Exact Mass400.14
IUPAC Name[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)NC(=O)NCC(C)C)c1OC(F)F
InChIInChI=1S/C18H22F2N2O6/c1-11(2)9-21-18(25)22-14(23)10-27-15(24)8-7-12-5-4-6-13(26-3)16(12)28-17(19)20/h4-8,11,17H,9-10H2,1-3H3,(H2,21,22,23,25)/b8-7+
InChIKeyOZIPEIMHBJINGL-BQYQJAHWSA-N
XLogP2.33
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 8872590
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8837014
[2-(2-methylpropylamino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 71953961
[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8837020
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509041
[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7845974
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8974882
[2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8837118
[2-(3-methylbutylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541348
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8837025
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7790967
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 18086806

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate (CID 8837078) is [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate is COc1cccc(/C=C/C(=O)OCC(=O)NC(=O)NCC(C)C)c1OC(F)F.
What is the InChIKey of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is OZIPEIMHBJINGL-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H22F2N2O6/c1-11(2)9-21-18(25)22-14(23)10-27-15(24)8-7-12-5-4-6-13(26-3)16(12)28-17(19)20/h4-8,11,17H,9-10H2,1-3H3,(H2,21,22,23,25)/b8-7+.
What are the key properties of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 400.38 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 8837078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).