4-[7-(3-cyano-4-methoxyphenyl)furo[3,2-b]pyridin-2-yl]benzoic acid;ethyl 4-(7-chlorofuro[3,2-b]pyridin-2-yl)benzoate;ethyl 4-[7-(3-cyano-4-fluorophenyl)furo[3,2-b]pyridin-2-yl]benzoate;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

C74H56BClF2N6O12 — CID 160895050

IUPAC4-[7-(3-cyano-4-methoxyphenyl)furo[3,2-b]pyridin-2-yl]benzoic acid;ethyl 4-(7-chlorofuro[3,2-b]pyridin-2-yl)benzoate;ethyl 4-[7-(3-cyano-4-fluorophenyl)furo[3,2-b]pyridin-2-yl]benzoate;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC1(C)OB(c2ccc(F)c(C#N)c2)OC1(C)C.CCOC(=O)c1ccc(-c2cc3nccc(-c4ccc(F)c(C#N)c4)c3o2)cc1.CCOC(=O)c1ccc(-c2cc3nccc(Cl)c3o2)cc1.COc1ccc(-c2ccnc3cc(-c4ccc(C(=O)O)cc4)oc23)cc1C#N
InChIInChI=1S/C23H15FN2O3.C22H14N2O4.C16H12ClNO3.C13H15BFNO2/c1-2-28-23(27)15-5-3-14(4-6-15)21-12-20-22(29-21)18(9-10-26-20)16-7-8-19(24)17(11-16)13-25;1-27-19-7-6-15(10-16(19)12-23)17-8-9-24-18-11-20(28-21(17)18)13-2-4-14(5-3-13)22(25)26;1-2-20-16(19)11-5-3-10(4-6-11)14-9-13-15(21-14)12(17)7-8-18-13;1-12(2)13(3,4)18-14(17-12)10-5-6-11(15)9(7-10)8-16/h3-12H,2H2,1H3;2-11H,1H3,(H,25,26);3-9H,2H2,1H3;5-7H,1-4H3
InChIKeySOTLEPGXZYIWCG-UHFFFAOYSA-N
MW1305.55 g/mol
LogP16.41
Rot. Bonds12

About 4-[7-(3-cyano-4-methoxyphenyl)furo[3,2-b]pyridin-2-yl]benzoic acid;ethyl 4-(7-chlorofuro[3,2-b]pyridin-2-yl)benzoate;ethyl 4-[7-(3-cyano-4-fluorophenyl)furo[3,2-b]pyridin-2-yl]benzoate;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

4-[7-(3-cyano-4-methoxyphenyl)furo[3,2-b]pyridin-2-yl]benzoic acid;ethyl 4-(7-chlorofuro[3,2-b]pyridin-2-yl)benzoate;ethyl 4-[7-(3-cyano-4-fluorophenyl)furo[3,2-b]pyridin-2-yl]benzoate;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (PubChem CID 160895050) has the molecular formula C74H56BClF2N6O12 and a molecular weight of 1305.55 g/mol. Its IUPAC name is 4-[7-(3-cyano-4-methoxyphenyl)furo[3,2-b]pyridin-2-yl]benzoic acid;ethyl 4-(7-chlorofuro[3,2-b]pyridin-2-yl)benzoate;ethyl 4-[7-(3-cyano-4-fluorophenyl)furo[3,2-b]pyridin-2-yl]benzoate;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-[7-(3-cyano-4-methoxyphenyl)furo[3,2-b]pyridin-2-yl]benzoic acid;ethyl 4-(7-chlorofuro[3,2-b]pyridin-2-yl)benzoate;ethyl 4-[7-(3-cyano-4-fluorophenyl)furo[3,2-b]pyridin-2-yl]benzoate;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
PubChem CID160895050
Molecular FormulaC74H56BClF2N6O12
Molecular Weight1305.55 g/mol
Exact Mass1304.37
IUPAC Name4-[7-(3-cyano-4-methoxyphenyl)furo[3,2-b]pyridin-2-yl]benzoic acid;ethyl 4-(7-chlorofuro[3,2-b]pyridin-2-yl)benzoate;ethyl 4-[7-(3-cyano-4-fluorophenyl)furo[3,2-b]pyridin-2-yl]benzoate;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC1(C)OB(c2ccc(F)c(C#N)c2)OC1(C)C.CCOC(=O)c1ccc(-c2cc3nccc(-c4ccc(F)c(C#N)c4)c3o2)cc1.CCOC(=O)c1ccc(-c2cc3nccc(Cl)c3o2)cc1.COc1ccc(-c2ccnc3cc(-c4ccc(C(=O)O)cc4)oc23)cc1C#N
InChIInChI=1S/C23H15FN2O3.C22H14N2O4.C16H12ClNO3.C13H15BFNO2/c1-2-28-23(27)15-5-3-14(4-6-15)21-12-20-22(29-21)18(9-10-26-20)16-7-8-19(24)17(11-16)13-25;1-27-19-7-6-15(10-16(19)12-23)17-8-9-24-18-11-20(28-21(17)18)13-2-4-14(5-3-13)22(25)26;1-2-20-16(19)11-5-3-10(4-6-11)14-9-13-15(21-14)12(17)7-8-18-13;1-12(2)13(3,4)18-14(17-12)10-5-6-11(15)9(7-10)8-16/h3-12H,2H2,1H3;2-11H,1H3,(H,25,26);3-9H,2H2,1H3;5-7H,1-4H3
InChIKeySOTLEPGXZYIWCG-UHFFFAOYSA-N
XLogP16.41
TPSA267.05 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001305.55
LogP ≤ 516.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-[7-(3-cyano-4-methoxyphenyl)furo[3,2-b]pyridin-2-yl]benzoic acid;ethyl 4-(7-chlorofuro[3,2-b]pyridin-2-yl)benzoate;ethyl 4-[7-(3-cyano-4-fluorophenyl)furo[3,2-b]pyridin-2-yl]benzoate;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile with MolForge

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Related Compounds

4-[7-(3-cyano-4-fluorophenyl)furo[3,2-b]pyridin-2-yl]benzoic acid
CID 149319880
6-(7-chlorofuro[3,2-b]pyridin-2-yl)-5-methoxypyridine-3-carboxylic acid;[6-(7-chlorofuro[3,2-b]pyridin-2-yl)-5-methoxy-3-pyridinyl]-(2-methyldiazinan-1-yl)methanone;diazinane;ethyl carbonochloridate;ethyl diazinane-1-carboxylate;5-[2-[3-hydroxy-5-(2-methyldiazinane-1-carbonyl)-2-pyridinyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile;methyl 6-(7-chlorofuro[3,2-b]pyridin-2-yl)-5-methoxypyridine-3-carboxylate;bis(1-methyldiazinane);2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 159946589
CID 161170056
CID 161170056
5-[2-(4-acetyl-2-fluorophenyl)-6-cyclopropylfuro[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile;1-[4-(7-chloro-6-cyclopropylfuro[3,2-b]pyridin-2-yl)-3-fluorophenyl]ethanone;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 159629652
methyl 4-[2-(3,4,5-trimethoxyphenyl)furo[3,2-b]pyridin-7-yl]benzoate
CID 56848500
N-(1-aminopentan-3-yl)-4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxybenzamide
CID 134565801
ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate
CID 131748169
(7-chloro-6-methylfuro[3,2-b]pyridin-2-yl)boronic acid;6-(7-chloro-6-methylfuro[3,2-b]pyridin-2-yl)-N-(2-hydroxyethyl)-5-methoxy-N-methylpyridine-3-carboxamide;6-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]-6-methylfuro[3,2-b]pyridin-2-yl]-N-(2-hydroxyethyl)-5-methoxy-N-methylpyridine-3-carboxamide;N-(2-hydroxyethyl)-6-iodo-N,5-dimethylpyridine-3-carboxamide;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 158287856
ethyl 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22032441
4-(4-ethoxycarbonyl-3-fluorophenyl)-3-methoxybenzoic acid
CID 53228416
2-(oxolan-3-yloxy)-5-[2-[4-(piperazine-1-carbonyl)phenyl]furo[3,2-b]pyridin-7-yl]benzonitrile
CID 71677846
ethyl 2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 135393521

Frequently Asked Questions

What is the IUPAC name of 4-[7-(3-cyano-4-methoxyphenyl)furo[3,2-b]pyridin-2-yl]benzoic acid;ethyl 4-(7-chlorofuro[3,2-b]pyridin-2-yl)benzoate;ethyl 4-[7-(3-cyano-4-fluorophenyl)furo[3,2-b]pyridin-2-yl]benzoate;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The IUPAC name of 4-[7-(3-cyano-4-methoxyphenyl)furo[3,2-b]pyridin-2-yl]benzoic acid;ethyl 4-(7-chlorofuro[3,2-b]pyridin-2-yl)benzoate;ethyl 4-[7-(3-cyano-4-fluorophenyl)furo[3,2-b]pyridin-2-yl]benzoate;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 160895050) is 4-[7-(3-cyano-4-methoxyphenyl)furo[3,2-b]pyridin-2-yl]benzoic acid;ethyl 4-(7-chlorofuro[3,2-b]pyridin-2-yl)benzoate;ethyl 4-[7-(3-cyano-4-fluorophenyl)furo[3,2-b]pyridin-2-yl]benzoate;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.
What is the SMILES notation for 4-[7-(3-cyano-4-methoxyphenyl)furo[3,2-b]pyridin-2-yl]benzoic acid;ethyl 4-(7-chlorofuro[3,2-b]pyridin-2-yl)benzoate;ethyl 4-[7-(3-cyano-4-fluorophenyl)furo[3,2-b]pyridin-2-yl]benzoate;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The canonical SMILES for 4-[7-(3-cyano-4-methoxyphenyl)furo[3,2-b]pyridin-2-yl]benzoic acid;ethyl 4-(7-chlorofuro[3,2-b]pyridin-2-yl)benzoate;ethyl 4-[7-(3-cyano-4-fluorophenyl)furo[3,2-b]pyridin-2-yl]benzoate;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is CC1(C)OB(c2ccc(F)c(C#N)c2)OC1(C)C.CCOC(=O)c1ccc(-c2cc3nccc(-c4ccc(F)c(C#N)c4)c3o2)cc1.CCOC(=O)c1ccc(-c2cc3nccc(Cl)c3o2)cc1.COc1ccc(-c2ccnc3cc(-c4ccc(C(=O)O)cc4)oc23)cc1C#N.
What is the InChIKey of 4-[7-(3-cyano-4-methoxyphenyl)furo[3,2-b]pyridin-2-yl]benzoic acid;ethyl 4-(7-chlorofuro[3,2-b]pyridin-2-yl)benzoate;ethyl 4-[7-(3-cyano-4-fluorophenyl)furo[3,2-b]pyridin-2-yl]benzoate;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The InChIKey is SOTLEPGXZYIWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN2O3.C22H14N2O4.C16H12ClNO3.C13H15BFNO2/c1-2-28-23(27)15-5-3-14(4-6-15)21-12-20-22(29-21)18(9-10-26-20)16-7-8-19(24)17(11-16)13-25;1-27-19-7-6-15(10-16(19)12-23)17-8-9-24-18-11-20(28-21(17)18)13-2-4-14(5-3-13)22(25)26;1-2-20-16(19)11-5-3-10(4-6-11)14-9-13-15(21-14)12(17)7-8-18-13;1-12(2)13(3,4)18-14(17-12)10-5-6-11(15)9(7-10)8-16/h3-12H,2H2,1H3;2-11H,1H3,(H,25,26);3-9H,2H2,1H3;5-7H,1-4H3.
What are the key properties of 4-[7-(3-cyano-4-methoxyphenyl)furo[3,2-b]pyridin-2-yl]benzoic acid;ethyl 4-(7-chlorofuro[3,2-b]pyridin-2-yl)benzoate;ethyl 4-[7-(3-cyano-4-fluorophenyl)furo[3,2-b]pyridin-2-yl]benzoate;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
4-[7-(3-cyano-4-methoxyphenyl)furo[3,2-b]pyridin-2-yl]benzoic acid;ethyl 4-(7-chlorofuro[3,2-b]pyridin-2-yl)benzoate;ethyl 4-[7-(3-cyano-4-fluorophenyl)furo[3,2-b]pyridin-2-yl]benzoate;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile has a molecular weight of 1305.55 g/mol, XLogP of 16.41, 12 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(3-cyano-4-methoxyphenyl)furo[3,2-b]pyridin-2-yl]benzoic acid;ethyl 4-(7-chlorofuro[3,2-b]pyridin-2-yl)benzoate;ethyl 4-[7-(3-cyano-4-fluorophenyl)furo[3,2-b]pyridin-2-yl]benzoate;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is sourced from PubChem (CID 160895050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).