(4-acetylphenyl) 5-(4-nitrophenyl)furan-2-carboxylate

C19H13NO6 — CID 8001265

IUPAC(4-acetylphenyl) 5-(4-nitrophenyl)furan-2-carboxylate
SMILESCC(=O)c1ccc(OC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C19H13NO6/c1-12(21)13-4-8-16(9-5-13)25-19(22)18-11-10-17(26-18)14-2-6-15(7-3-14)20(23)24/h2-11H,1H3
InChIKeySWPDWWBXGUZHDX-UHFFFAOYSA-N
MW351.31 g/mol
LogP4.28
Rot. Bonds5

About (4-acetylphenyl) 5-(4-nitrophenyl)furan-2-carboxylate

(4-acetylphenyl) 5-(4-nitrophenyl)furan-2-carboxylate (PubChem CID 8001265) has the molecular formula C19H13NO6 and a molecular weight of 351.31 g/mol. Its IUPAC name is (4-acetylphenyl) 5-(4-nitrophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name(4-acetylphenyl) 5-(4-nitrophenyl)furan-2-carboxylate
PubChem CID8001265
Molecular FormulaC19H13NO6
Molecular Weight351.31 g/mol
Exact Mass351.07
IUPAC Name(4-acetylphenyl) 5-(4-nitrophenyl)furan-2-carboxylate
SMILESCC(=O)c1ccc(OC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C19H13NO6/c1-12(21)13-4-8-16(9-5-13)25-19(22)18-11-10-17(26-18)14-2-6-15(7-3-14)20(23)24/h2-11H,1H3
InChIKeySWPDWWBXGUZHDX-UHFFFAOYSA-N
XLogP4.28
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 5-(4-nitrophenyl)furan-2-carboxylate
CID 43018407
5-(4-nitrophenyl)furan-2-carboxylate
CID 4616197
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355757
[2-(4-tert-butylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 18289132
[2-(methylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691528
3-O-(4-acetylphenyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2666968
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
[2-(4-methoxyanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691610
(4-acetylphenyl) 2-chloro-5-nitrobenzoate
CID 775373
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-(4-acetylphenyl)furan-2-carboxylate
CID 7727975
[2-(2-methoxyphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691509

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 5-(4-nitrophenyl)furan-2-carboxylate?
The IUPAC name of (4-acetylphenyl) 5-(4-nitrophenyl)furan-2-carboxylate (CID 8001265) is (4-acetylphenyl) 5-(4-nitrophenyl)furan-2-carboxylate.
What is the SMILES notation for (4-acetylphenyl) 5-(4-nitrophenyl)furan-2-carboxylate?
The canonical SMILES for (4-acetylphenyl) 5-(4-nitrophenyl)furan-2-carboxylate is CC(=O)c1ccc(OC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1.
What is the InChIKey of (4-acetylphenyl) 5-(4-nitrophenyl)furan-2-carboxylate?
The InChIKey is SWPDWWBXGUZHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO6/c1-12(21)13-4-8-16(9-5-13)25-19(22)18-11-10-17(26-18)14-2-6-15(7-3-14)20(23)24/h2-11H,1H3.
What are the key properties of (4-acetylphenyl) 5-(4-nitrophenyl)furan-2-carboxylate?
(4-acetylphenyl) 5-(4-nitrophenyl)furan-2-carboxylate has a molecular weight of 351.31 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 5-(4-nitrophenyl)furan-2-carboxylate is sourced from PubChem (CID 8001265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).