[2-oxo-2-(phenylcarbamoylamino)ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

C20H18N2O6 — CID 8943745

IUPAC[2-oxo-2-(phenylcarbamoylamino)ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc2c(c1)OCCO2)NC(=O)Nc1ccccc1
InChIInChI=1S/C20H18N2O6/c23-18(22-20(25)21-15-4-2-1-3-5-15)13-28-19(24)9-7-14-6-8-16-17(12-14)27-11-10-26-16/h1-9,12H,10-11,13H2,(H2,21,22,23,25)/b9-7+
InChIKeyLPPGIKGXBBDOOX-VQHVLOKHSA-N
MW382.37 g/mol
LogP2.36
Rot. Bonds5

About [2-oxo-2-(phenylcarbamoylamino)ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

[2-oxo-2-(phenylcarbamoylamino)ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate (PubChem CID 8943745) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is [2-oxo-2-(phenylcarbamoylamino)ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(phenylcarbamoylamino)ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
PubChem CID8943745
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Name[2-oxo-2-(phenylcarbamoylamino)ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc2c(c1)OCCO2)NC(=O)Nc1ccccc1
InChIInChI=1S/C20H18N2O6/c23-18(22-20(25)21-15-4-2-1-3-5-15)13-28-19(24)9-7-14-6-8-16-17(12-14)27-11-10-26-16/h1-9,12H,10-11,13H2,(H2,21,22,23,25)/b9-7+
InChIKeyLPPGIKGXBBDOOX-VQHVLOKHSA-N
XLogP2.36
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.36
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-(4-ethoxyanilino)-2-oxoethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 3615906
[2-oxo-2-(4-phenylanilino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705026
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623700
[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724963
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622748
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 71954365
[2-(2-methylanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724877
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2119601
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724299
[2-(3,5-dichloroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4857447
[2-(3-iodoanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3921641
[2-(2,5-dimethylanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623763

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(phenylcarbamoylamino)ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(phenylcarbamoylamino)ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate (CID 8943745) is [2-oxo-2-(phenylcarbamoylamino)ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(phenylcarbamoylamino)ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(phenylcarbamoylamino)ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc2c(c1)OCCO2)NC(=O)Nc1ccccc1.
What is the InChIKey of [2-oxo-2-(phenylcarbamoylamino)ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The InChIKey is LPPGIKGXBBDOOX-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H18N2O6/c23-18(22-20(25)21-15-4-2-1-3-5-15)13-28-19(24)9-7-14-6-8-16-17(12-14)27-11-10-26-16/h1-9,12H,10-11,13H2,(H2,21,22,23,25)/b9-7+.
What are the key properties of [2-oxo-2-(phenylcarbamoylamino)ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
[2-oxo-2-(phenylcarbamoylamino)ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate has a molecular weight of 382.37 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(phenylcarbamoylamino)ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is sourced from PubChem (CID 8943745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).