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

C25H19NO8 — CID 10623877

IUPAC3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-nitrophenyl)methyl]furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H19NO8/c1-31-19-9-5-17(6-10-19)25(28)20(12-15-2-7-18(8-3-15)26(29)30)23(24(27)34-25)16-4-11-21-22(13-16)33-14-32-21/h2-11,13,28H,12,14H2,1H3
InChIKeyIUBQFXBBEJQVMV-UHFFFAOYSA-N
MW461.43 g/mol
LogP3.73
Rot. Bonds6

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

3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-nitrophenyl)methyl]furan-2-one (PubChem CID 10623877) 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-[(4-nitrophenyl)methyl]furan-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-nitrophenyl)methyl]furan-2-one
PubChem CID10623877
Molecular FormulaC25H19NO8
Molecular Weight461.43 g/mol
Exact Mass461.11
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-nitrophenyl)methyl]furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H19NO8/c1-31-19-9-5-17(6-10-19)25(28)20(12-15-2-7-18(8-3-15)26(29)30)23(24(27)34-25)16-4-11-21-22(13-16)33-14-32-21/h2-11,13,28H,12,14H2,1H3
InChIKeyIUBQFXBBEJQVMV-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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Related Compounds

3-Benzo[1,3]dioxol-5-yl-4-(4-dimethylamino-benzyl)-5-hydroxy-5-(4-methoxy-phenyl)-5H-furan-2-one
CID 9868822
N-{4-[4-Benzo[1,3]dioxol-5-yl-2-hydroxy-2-(4-methoxy-phenyl)-5-oxo-2,5-dihydro-furan-3-ylmethyl]-phenyl}-acetamide
CID 10576427
3-(1,3-Benzodioxol-5-YL)-5-hydroxy-5-(4-methoxyphenyl)-4-(3-nitrobenzyl)-2(5H)-furanone
CID 11798228
5-O-(1,3-benzodioxol-5-ylmethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46888040
3-(4-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one
CID 44375496
2-(1,3-Benzodioxol-5-yl)-3-(2-nitrophenyl)prop-2-enoic acid
CID 278275
(1E,3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1-[(4-nitrophenyl)methylidene]-4H-naphthalen-2-one
CID 11546055
6,7-dimethoxy-3-(4-methoxyphenyl)-4-[(E)-2-(4-nitrophenyl)ethenyl]isochromen-1-one
CID 44142586
(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(S)-hydroxy-(4-nitrophenyl)methyl]oxolan-2-one
CID 50907508
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 6214019
[2-(1,3-Benzodioxol-5-yl)-2-oxoethyl] 3-nitrobenzoate
CID 7768794
2-(3-Methoxyphenyl)-3-(4-nitrophenyl)prop-2-enoic acid
CID 308971

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-nitrophenyl)methyl]furan-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-nitrophenyl)methyl]furan-2-one (CID 10623877) is 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-nitrophenyl)methyl]furan-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-nitrophenyl)methyl]furan-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-nitrophenyl)methyl]furan-2-one is COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-nitrophenyl)methyl]furan-2-one?
The InChIKey is IUBQFXBBEJQVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO8/c1-31-19-9-5-17(6-10-19)25(28)20(12-15-2-7-18(8-3-15)26(29)30)23(24(27)34-25)16-4-11-21-22(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-[(4-nitrophenyl)methyl]furan-2-one?
3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-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-[(4-nitrophenyl)methyl]furan-2-one is sourced from PubChem (CID 10623877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).