4-[5-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)furan-2-yl]benzoic acid

C26H19NO6 — CID 2888976

IUPAC4-[5-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)furan-2-yl]benzoic acid
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C26H19NO6/c1-13-20(26(31)32-2)21(22-23(27-13)16-5-3-4-6-17(16)24(22)28)19-12-11-18(33-19)14-7-9-15(10-8-14)25(29)30/h3-12,21,27H,1-2H3,(H,29,30)
InChIKeyQKEXVHYWWUXESV-UHFFFAOYSA-N
MW441.44 g/mol
LogP4.39
Rot. Bonds4

About 4-[5-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)furan-2-yl]benzoic acid

4-[5-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)furan-2-yl]benzoic acid (PubChem CID 2888976) has the molecular formula C26H19NO6 and a molecular weight of 441.44 g/mol. Its IUPAC name is 4-[5-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)furan-2-yl]benzoic acid
PubChem CID2888976
Molecular FormulaC26H19NO6
Molecular Weight441.44 g/mol
Exact Mass441.12
IUPAC Name4-[5-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)furan-2-yl]benzoic acid
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C26H19NO6/c1-13-20(26(31)32-2)21(22-23(27-13)16-5-3-4-6-17(16)24(22)28)19-12-11-18(33-19)14-7-9-15(10-8-14)25(29)30/h3-12,21,27H,1-2H3,(H,29,30)
InChIKeyQKEXVHYWWUXESV-UHFFFAOYSA-N
XLogP4.39
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_keto_A(9)', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,5-dihydro-1H-indeno[1,2-b]pyridine-3-carboxylate
CID 622700
Diethyl 4-(1-benzofuran-2-yl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10622571
Diethyl 4-(furan-2-yl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10809863
methyl 4-(3-methoxyphenyl)-2-methyl-5-oxo-4,5-dihydro-1H-indeno[1,2-b]pyridine-3-carboxylate
CID 2933898
2-Benzoylamino-3-(5-o-tolyl-furan-2-yl)-acrylic acid
CID 6480679
Benzyl 2-methyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2872524
methyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,5-dihydro-1H-indeno[1,2-b]pyridine-3-carboxylate
CID 3152971
Butyl 4-(furan-2-yl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 3138775
7-(furan-2-yl)-10-phenyl-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinoline-9,11-dione
CID 2911916
10-(furan-2-yl)-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinoline-9,11-dione
CID 2920812
methyl 4-(4-methoxyphenyl)-2-methyl-5-oxo-4,5-dihydro-1H-indeno[1,2-b]pyridine-3-carboxylate
CID 3139303
Ethyl 2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2847009

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)furan-2-yl]benzoic acid (CID 2888976) is 4-[5-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)furan-2-yl]benzoic acid is COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1.
What is the InChIKey of 4-[5-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)furan-2-yl]benzoic acid?
The InChIKey is QKEXVHYWWUXESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO6/c1-13-20(26(31)32-2)21(22-23(27-13)16-5-3-4-6-17(16)24(22)28)19-12-11-18(33-19)14-7-9-15(10-8-14)25(29)30/h3-12,21,27H,1-2H3,(H,29,30).
What are the key properties of 4-[5-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)furan-2-yl]benzoic acid?
4-[5-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)furan-2-yl]benzoic acid has a molecular weight of 441.44 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)furan-2-yl]benzoic acid is sourced from PubChem (CID 2888976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).