ethyl 4-(furan-2-yl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate

C19H17NO6 — CID 4287551

IUPACethyl 4-(furan-2-yl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccco2)CC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H17NO6/c1-2-25-19(22)18-15(12-5-3-6-14(9-12)20(23)24)10-13(11-16(18)21)17-7-4-8-26-17/h3-9,11,15,18H,2,10H2,1H3
InChIKeyXDEMEAPCAVIKCG-UHFFFAOYSA-N
MW355.35 g/mol
LogP3.51
Rot. Bonds5

About ethyl 4-(furan-2-yl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate

ethyl 4-(furan-2-yl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 4287551) has the molecular formula C19H17NO6 and a molecular weight of 355.35 g/mol. Its IUPAC name is ethyl 4-(furan-2-yl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(furan-2-yl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID4287551
Molecular FormulaC19H17NO6
Molecular Weight355.35 g/mol
Exact Mass355.11
IUPAC Nameethyl 4-(furan-2-yl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccco2)CC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H17NO6/c1-2-25-19(22)18-15(12-5-3-6-14(9-12)20(23)24)10-13(11-16(18)21)17-7-4-8-26-17/h3-9,11,15,18H,2,10H2,1H3
InChIKeyXDEMEAPCAVIKCG-UHFFFAOYSA-N
XLogP3.51
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(furan-2-yl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-(furan-2-yl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate (CID 4287551) is ethyl 4-(furan-2-yl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-(furan-2-yl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-(furan-2-yl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(c2ccco2)CC1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-(furan-2-yl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is XDEMEAPCAVIKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6/c1-2-25-19(22)18-15(12-5-3-6-14(9-12)20(23)24)10-13(11-16(18)21)17-7-4-8-26-17/h3-9,11,15,18H,2,10H2,1H3.
What are the key properties of ethyl 4-(furan-2-yl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 4-(furan-2-yl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 355.35 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(furan-2-yl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 4287551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).