[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate

C21H22N2O6 — CID 46668649

IUPAC[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OC(C)C(=O)NC(=O)Nc2ccccc2)c1OC
InChIInChI=1S/C21H22N2O6/c1-14(20(25)23-21(26)22-16-9-5-4-6-10-16)29-18(24)13-12-15-8-7-11-17(27-2)19(15)28-3/h4-14H,1-3H3,(H2,22,23,25,26)/b13-12+
InChIKeyAVVOBXSULLSNPV-OUKQBFOZSA-N
MW398.42 g/mol
LogP3.00
Rot. Bonds7

About [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate

[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (PubChem CID 46668649) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
PubChem CID46668649
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OC(C)C(=O)NC(=O)Nc2ccccc2)c1OC
InChIInChI=1S/C21H22N2O6/c1-14(20(25)23-21(26)22-16-9-5-4-6-10-16)29-18(24)13-12-15-8-7-11-17(27-2)19(15)28-3/h4-14H,1-3H3,(H2,22,23,25,26)/b13-12+
InChIKeyAVVOBXSULLSNPV-OUKQBFOZSA-N
XLogP3.00
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.00
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

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 8871749
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8974882
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8837080
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2586739
1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]-3-phenylurea
CID 11188838
[1-oxo-1-(1-phenylethylamino)propan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 42975583
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7845689
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 11934487
[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7845866
(E)-N-(4-acetamidophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 7945153
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8974951
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8974959

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (CID 46668649) is [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)OC(C)C(=O)NC(=O)Nc2ccccc2)c1OC.
What is the InChIKey of [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The InChIKey is AVVOBXSULLSNPV-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-14(20(25)23-21(26)22-16-9-5-4-6-10-16)29-18(24)13-12-15-8-7-11-17(27-2)19(15)28-3/h4-14H,1-3H3,(H2,22,23,25,26)/b13-12+.
What are the key properties of [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate has a molecular weight of 398.42 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 46668649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).