[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate

C21H15NO8 — CID 7691520

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESO=C(COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H15NO8/c23-16(14-3-6-18-20(11-14)28-10-9-27-18)12-29-21(24)19-8-7-17(30-19)13-1-4-15(5-2-13)22(25)26/h1-8,11H,9-10,12H2
InChIKeyHHSFULNUOPESSG-UHFFFAOYSA-N
MW409.35 g/mol
LogP3.67
Rot. Bonds6

About [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate (PubChem CID 7691520) has the molecular formula C21H15NO8 and a molecular weight of 409.35 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
PubChem CID7691520
Molecular FormulaC21H15NO8
Molecular Weight409.35 g/mol
Exact Mass409.08
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESO=C(COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H15NO8/c23-16(14-3-6-18-20(11-14)28-10-9-27-18)12-29-21(24)19-8-7-17(30-19)13-1-4-15(5-2-13)22(25)26/h1-8,11H,9-10,12H2
InChIKeyHHSFULNUOPESSG-UHFFFAOYSA-N
XLogP3.67
TPSA118.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-tert-butylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 18289132
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7813359
[2-(2,4-dimethylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355801
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 22830997
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355777
[2-(methylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691528
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 9202836
[2-(2-methoxyphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691509
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2531683
3-O-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 8020847
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7813383
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate
CID 2868555

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate (CID 7691520) is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate is O=C(COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The InChIKey is HHSFULNUOPESSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO8/c23-16(14-3-6-18-20(11-14)28-10-9-27-18)12-29-21(24)19-8-7-17(30-19)13-1-4-15(5-2-13)22(25)26/h1-8,11H,9-10,12H2.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate has a molecular weight of 409.35 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate is sourced from PubChem (CID 7691520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).