ethyl 3-formyl-5-(4-methylphenyl)benzoate;ethyl 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoate;3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoic acid;3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide

C86H79N5O11 — CID 158505233

IUPACethyl 3-formyl-5-(4-methylphenyl)benzoate;ethyl 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoate;3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoic acid;3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)cc(C(O)c2ccccn2)c1.CCOC(=O)c1cc(C=O)cc(-c2ccc(C)cc2)c1.Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(C(O)c3ccccn3)c2)cc1.Cc1ccc(-c2cc(C(=O)O)cc(C(O)c3ccccn3)c2)cc1
InChIInChI=1S/C27H25N3O2.C22H21NO3.C20H17NO3.C17H16O3/c1-18-6-10-21(11-7-18)22-13-23(26(31)25-5-3-4-12-28-25)15-24(14-22)27(32)30-17-20-9-8-19(2)29-16-20;1-3-26-22(25)19-13-17(16-9-7-15(2)8-10-16)12-18(14-19)21(24)20-6-4-5-11-23-20;1-13-5-7-14(8-6-13)15-10-16(12-17(11-15)20(23)24)19(22)18-4-2-3-9-21-18;1-3-20-17(19)16-9-13(11-18)8-15(10-16)14-6-4-12(2)5-7-14/h3-16,26,31H,17H2,1-2H3,(H,30,32);4-14,21,24H,3H2,1-2H3;2-12,19,22H,1H3,(H,23,24);4-11H,3H2,1-2H3
InChIKeyHKJQPCRZADJJKG-UHFFFAOYSA-N
MW1358.60 g/mol
LogP16.58
Rot. Bonds19

About ethyl 3-formyl-5-(4-methylphenyl)benzoate;ethyl 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoate;3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoic acid;3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide

ethyl 3-formyl-5-(4-methylphenyl)benzoate;ethyl 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoate;3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoic acid;3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide (PubChem CID 158505233) has the molecular formula C86H79N5O11 and a molecular weight of 1358.60 g/mol. Its IUPAC name is ethyl 3-formyl-5-(4-methylphenyl)benzoate;ethyl 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoate;3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoic acid;3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Nameethyl 3-formyl-5-(4-methylphenyl)benzoate;ethyl 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoate;3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoic acid;3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
PubChem CID158505233
Molecular FormulaC86H79N5O11
Molecular Weight1358.60 g/mol
Exact Mass1357.58
IUPAC Nameethyl 3-formyl-5-(4-methylphenyl)benzoate;ethyl 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoate;3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoic acid;3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)cc(C(O)c2ccccn2)c1.CCOC(=O)c1cc(C=O)cc(-c2ccc(C)cc2)c1.Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(C(O)c3ccccn3)c2)cc1.Cc1ccc(-c2cc(C(=O)O)cc(C(O)c3ccccn3)c2)cc1
InChIInChI=1S/C27H25N3O2.C22H21NO3.C20H17NO3.C17H16O3/c1-18-6-10-21(11-7-18)22-13-23(26(31)25-5-3-4-12-28-25)15-24(14-22)27(32)30-17-20-9-8-19(2)29-16-20;1-3-26-22(25)19-13-17(16-9-7-15(2)8-10-16)12-18(14-19)21(24)20-6-4-5-11-23-20;1-13-5-7-14(8-6-13)15-10-16(12-17(11-15)20(23)24)19(22)18-4-2-3-9-21-18;1-3-20-17(19)16-9-13(11-18)8-15(10-16)14-6-4-12(2)5-7-14/h3-16,26,31H,17H2,1-2H3,(H,30,32);4-14,21,24H,3H2,1-2H3;2-12,19,22H,1H3,(H,23,24);4-11H,3H2,1-2H3
InChIKeyHKJQPCRZADJJKG-UHFFFAOYSA-N
XLogP16.58
TPSA248.32 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001358.60
LogP ≤ 516.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze ethyl 3-formyl-5-(4-methylphenyl)benzoate;ethyl 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoate;3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoic acid;3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide with MolForge

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Related Compounds

4-[3,5-Bis(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridin-4-yl]benzoic acid
CID 57099634
5-(Hydroxy(pyridin-2-yl)methyl)-4'-methyl-N-((R)-1-(6-methylpyridin-3-yl)ethyl)biphenyl-3-carboxamide
CID 58188101
5-(Hydroxy(pyridin-2-yl)methyl)-4'-methyl-N-((6-methylpyridin-3-yl)methyl)biphenyl-3-carboxamide
CID 58188112
3-[1-hydroxy-2-(4-methoxypiperidin-1-yl)ethyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 58188232
3-[2-(2,6-dimethylmorpholin-4-yl)-1-hydroxyethyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 58188303
3-[1-hydroxy-2-[3-(hydroxymethyl)morpholin-4-yl]ethyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 58188315
5-(1-Hydroxy-2-morpholinoethyl)-4'-methyl-N-((6-methylpyridin-3-yl)methyl)biphenyl-3-carboxamide
CID 58188316
3-[(R)-hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)-N-[2-(6-methyl-3-pyridinyl)ethyl]benzamide
CID 67523279
3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)-N-[2-(6-methyl-3-pyridinyl)ethyl]benzamide
CID 67523280
4-[3,5-Bis(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid
CID 70436813
3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)-N-[1-(6-methyl-3-pyridinyl)ethyl]benzamide
CID 76719363
[3-[6-[3-[6-[4-[[3,5-Bis[(4-pyridin-2-ylbenzoyl)amino]cyclohexyl]carbamoyl]phenyl]-3-pyridinyl]phenyl]pyridine-3-carbonyl]oxy-5-(6-phenylpyridine-3-carbonyl)oxycyclohexyl] 6-phenylpyridine-3-carboxylate
CID 134178894

Frequently Asked Questions

What is the IUPAC name of ethyl 3-formyl-5-(4-methylphenyl)benzoate;ethyl 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoate;3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoic acid;3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide?
The IUPAC name of ethyl 3-formyl-5-(4-methylphenyl)benzoate;ethyl 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoate;3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoic acid;3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide (CID 158505233) is ethyl 3-formyl-5-(4-methylphenyl)benzoate;ethyl 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoate;3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoic acid;3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide.
What is the SMILES notation for ethyl 3-formyl-5-(4-methylphenyl)benzoate;ethyl 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoate;3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoic acid;3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide?
The canonical SMILES for ethyl 3-formyl-5-(4-methylphenyl)benzoate;ethyl 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoate;3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoic acid;3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide is CCOC(=O)c1cc(-c2ccc(C)cc2)cc(C(O)c2ccccn2)c1.CCOC(=O)c1cc(C=O)cc(-c2ccc(C)cc2)c1.Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(C(O)c3ccccn3)c2)cc1.Cc1ccc(-c2cc(C(=O)O)cc(C(O)c3ccccn3)c2)cc1.
What is the InChIKey of ethyl 3-formyl-5-(4-methylphenyl)benzoate;ethyl 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoate;3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoic acid;3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide?
The InChIKey is HKJQPCRZADJJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2.C22H21NO3.C20H17NO3.C17H16O3/c1-18-6-10-21(11-7-18)22-13-23(26(31)25-5-3-4-12-28-25)15-24(14-22)27(32)30-17-20-9-8-19(2)29-16-20;1-3-26-22(25)19-13-17(16-9-7-15(2)8-10-16)12-18(14-19)21(24)20-6-4-5-11-23-20;1-13-5-7-14(8-6-13)15-10-16(12-17(11-15)20(23)24)19(22)18-4-2-3-9-21-18;1-3-20-17(19)16-9-13(11-18)8-15(10-16)14-6-4-12(2)5-7-14/h3-16,26,31H,17H2,1-2H3,(H,30,32);4-14,21,24H,3H2,1-2H3;2-12,19,22H,1H3,(H,23,24);4-11H,3H2,1-2H3.
What are the key properties of ethyl 3-formyl-5-(4-methylphenyl)benzoate;ethyl 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoate;3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoic acid;3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide?
ethyl 3-formyl-5-(4-methylphenyl)benzoate;ethyl 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoate;3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoic acid;3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide has a molecular weight of 1358.60 g/mol, XLogP of 16.58, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-formyl-5-(4-methylphenyl)benzoate;ethyl 3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoate;3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)benzoic acid;3-[hydroxy(pyridin-2-yl)methyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide is sourced from PubChem (CID 158505233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).