3-(4-methoxyphenyl)-4-(4-nitrophenyl)-2H-furan-5-one

C17H13NO5 — CID 2389148

IUPAC3-(4-methoxyphenyl)-4-(4-nitrophenyl)-2H-furan-5-one
SMILESCOc1ccc(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)OC2)cc1
InChIInChI=1S/C17H13NO5/c1-22-14-8-4-11(5-9-14)15-10-23-17(19)16(15)12-2-6-13(7-3-12)18(20)21/h2-9H,10H2,1H3
InChIKeyPKTUYUOASVDSTF-UHFFFAOYSA-N
MW311.29 g/mol
LogP3.07
Rot. Bonds4

About 3-(4-methoxyphenyl)-4-(4-nitrophenyl)-2H-furan-5-one

3-(4-methoxyphenyl)-4-(4-nitrophenyl)-2H-furan-5-one (PubChem CID 2389148) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-(4-nitrophenyl)-2H-furan-5-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-(4-nitrophenyl)-2H-furan-5-one
PubChem CID2389148
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Name3-(4-methoxyphenyl)-4-(4-nitrophenyl)-2H-furan-5-one
SMILESCOc1ccc(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)OC2)cc1
InChIInChI=1S/C17H13NO5/c1-22-14-8-4-11(5-9-14)15-10-23-17(19)16(15)12-2-6-13(7-3-12)18(20)21/h2-9H,10H2,1H3
InChIKeyPKTUYUOASVDSTF-UHFFFAOYSA-N
XLogP3.07
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-(4-nitrophenyl)-2H-furan-5-one?
The IUPAC name of 3-(4-methoxyphenyl)-4-(4-nitrophenyl)-2H-furan-5-one (CID 2389148) is 3-(4-methoxyphenyl)-4-(4-nitrophenyl)-2H-furan-5-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-(4-nitrophenyl)-2H-furan-5-one?
The canonical SMILES for 3-(4-methoxyphenyl)-4-(4-nitrophenyl)-2H-furan-5-one is COc1ccc(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)OC2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-(4-nitrophenyl)-2H-furan-5-one?
The InChIKey is PKTUYUOASVDSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5/c1-22-14-8-4-11(5-9-14)15-10-23-17(19)16(15)12-2-6-13(7-3-12)18(20)21/h2-9H,10H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-4-(4-nitrophenyl)-2H-furan-5-one?
3-(4-methoxyphenyl)-4-(4-nitrophenyl)-2H-furan-5-one has a molecular weight of 311.29 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-(4-nitrophenyl)-2H-furan-5-one is sourced from PubChem (CID 2389148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).