[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

C20H18N2O7 — CID 7794360

IUPAC[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H18N2O7/c23-19(21-15-7-8-17-18(12-15)28-11-3-10-27-17)13-29-20(24)9-6-14-4-1-2-5-16(14)22(25)26/h1-2,4-9,12H,3,10-11,13H2,(H,21,23)/b9-6+
InChIKeyJMWZCQDVAISPDC-RMKNXTFCSA-N
MW398.37 g/mol
LogP2.95
Rot. Bonds6

About [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 7794360) has the molecular formula C20H18N2O7 and a molecular weight of 398.37 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
PubChem CID7794360
Molecular FormulaC20H18N2O7
Molecular Weight398.37 g/mol
Exact Mass398.11
IUPAC Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H18N2O7/c23-19(21-15-7-8-17-18(12-15)28-11-3-10-27-17)13-29-20(24)9-6-14-4-1-2-5-16(14)22(25)26/h1-2,4-9,12H,3,10-11,13H2,(H,21,23)/b9-6+
InChIKeyJMWZCQDVAISPDC-RMKNXTFCSA-N
XLogP2.95
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-nitrobenzoate
CID 7463573
[2-(3,4-dimethylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533871
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849454
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533920
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533844
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533840
[2-(4-ethylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2534012
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7850127
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 4562896
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541655
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021239
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-pent-2-enoate
CID 8673273

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (CID 7794360) is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is JMWZCQDVAISPDC-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H18N2O7/c23-19(21-15-7-8-17-18(12-15)28-11-3-10-27-17)13-29-20(24)9-6-14-4-1-2-5-16(14)22(25)26/h1-2,4-9,12H,3,10-11,13H2,(H,21,23)/b9-6+.
What are the key properties of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 398.37 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 7794360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).