3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(3-nitrophenyl)methyl]furan-2-one

C25H19NO8 — CID 11798228

IUPAC3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(3-nitrophenyl)methyl]furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H19NO8/c1-31-19-8-6-17(7-9-19)25(28)20(12-15-3-2-4-18(11-15)26(29)30)23(24(27)34-25)16-5-10-21-22(13-16)33-14-32-21/h2-11,13,28H,12,14H2,1H3
InChIKeyZLGDGRLTDMLDDP-UHFFFAOYSA-N
MW461.43 g/mol
LogP3.73
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(3-nitrophenyl)methyl]furan-2-one

3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(3-nitrophenyl)methyl]furan-2-one (PubChem CID 11798228) has the molecular formula C25H19NO8 and a molecular weight of 461.43 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(3-nitrophenyl)methyl]furan-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(3-nitrophenyl)methyl]furan-2-one
PubChem CID11798228
Molecular FormulaC25H19NO8
Molecular Weight461.43 g/mol
Exact Mass461.11
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(3-nitrophenyl)methyl]furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H19NO8/c1-31-19-8-6-17(7-9-19)25(28)20(12-15-3-2-4-18(11-15)26(29)30)23(24(27)34-25)16-5-10-21-22(13-16)33-14-32-21/h2-11,13,28H,12,14H2,1H3
InChIKeyZLGDGRLTDMLDDP-UHFFFAOYSA-N
XLogP3.73
TPSA117.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(3-nitrophenyl)methyl]furan-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(3-nitrophenyl)methyl]furan-2-one (CID 11798228) is 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(3-nitrophenyl)methyl]furan-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(3-nitrophenyl)methyl]furan-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(3-nitrophenyl)methyl]furan-2-one is COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(3-nitrophenyl)methyl]furan-2-one?
The InChIKey is ZLGDGRLTDMLDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO8/c1-31-19-8-6-17(7-9-19)25(28)20(12-15-3-2-4-18(11-15)26(29)30)23(24(27)34-25)16-5-10-21-22(13-16)33-14-32-21/h2-11,13,28H,12,14H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(3-nitrophenyl)methyl]furan-2-one?
3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(3-nitrophenyl)methyl]furan-2-one has a molecular weight of 461.43 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(3-nitrophenyl)methyl]furan-2-one is sourced from PubChem (CID 11798228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).