3-bromo-5-formylbenzoic acid;3-formylbenzoic acid;3-formyl-5-(4-methylphenyl)benzoic acid;3-formyl-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(1-hydroxy-2-morpholin-4-ylethyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(oxiran-2-yl)benzamide

C103H96BrN7O16 — CID 159025947

About 3-bromo-5-formylbenzoic acid;3-formylbenzoic acid;3-formyl-5-(4-methylphenyl)benzoic acid;3-formyl-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(1-hydroxy-2-morpholin-4-ylethyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(oxiran-2-yl)benzamide

3-bromo-5-formylbenzoic acid;3-formylbenzoic acid;3-formyl-5-(4-methylphenyl)benzoic acid;3-formyl-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(1-hydroxy-2-morpholin-4-ylethyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(oxiran-2-yl)benzamide (PubChem CID 159025947) has the molecular formula C103H96BrN7O16 and a molecular weight of 1767.84 g/mol. Its IUPAC name is 3-bromo-5-formylbenzoic acid;3-formylbenzoic acid;3-formyl-5-(4-methylphenyl)benzoic acid;3-formyl-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(1-hydroxy-2-morpholin-4-ylethyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(oxiran-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-bromo-5-formylbenzoic acid;3-formylbenzoic acid;3-formyl-5-(4-methylphenyl)benzoic acid;3-formyl-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(1-hydroxy-2-morpholin-4-ylethyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(oxiran-2-yl)benzamide
• PubChem CID: 159025947
• Molecular Formula: C103H96BrN7O16
• Molecular Weight: 1767.84 g/mol
• Exact Mass: 1765.61
• IUPAC Name: 3-bromo-5-formylbenzoic acid;3-formylbenzoic acid;3-formyl-5-(4-methylphenyl)benzoic acid;3-formyl-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(1-hydroxy-2-morpholin-4-ylethyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(oxiran-2-yl)benzamide
• SMILES: Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(C(O)CN3CCOCC3)c2)cc1.Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(C3CO3)c2)cc1.Cc1ccc(-c2cc(C=O)cc(C(=O)NCc3ccc(C)nc3)c2)cc1.Cc1ccc(-c2cc(C=O)cc(C(=O)O)c2)cc1.O=Cc1cc(Br)cc(C(=O)O)c1.O=Cc1cccc(C(=O)O)c1
• InChI: InChI=1S/C27H31N3O3.C23H22N2O2.C22H20N2O2.C15H12O3.C8H5BrO3.C8H6O3/c1-19-3-7-22(8-4-19)23-13-24(26(31)18-30-9-11-33-12-10-30)15-25(14-23)27(32)29-17-21-6-5-20(2)28-16-21;1-15-3-7-18(8-4-15)19-9-20(22-14-27-22)11-21(10-19)23(26)25-13-17-6-5-16(2)24-12-17;1-15-3-7-19(8-4-15)20-9-18(14-25)10-21(11-20)22(26)24-13-17-6-5-16(2)23-12-17;1-10-2-4-12(5-3-10)13-6-11(9-16)7-14(8-13)15(17)18;9-7-2-5(4-10)1-6(3-7)8(11)12;9-5-6-2-1-3-7(4-6)8(10)11/h3-8,13-16,26,31H,9-12,17-18H2,1-2H3,(H,29,32);3-12,22H,13-14H2,1-2H3,(H,25,26);3-12,14H,13H2,1-2H3,(H,24,26);2-9H,1H3,(H,17,18);1-4H,(H,11,12);1-5H,(H,10,11)
• InChIKey: JUGZUROXUVNHIV-UHFFFAOYSA-N
• XLogP: 18.47
• TPSA: 351.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1767.84
LogP ≤ 5	18.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-formylbenzoic acid;3-formylbenzoic acid;3-formyl-5-(4-methylphenyl)benzoic acid;3-formyl-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(1-hydroxy-2-morpholin-4-ylethyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(oxiran-2-yl)benzamide?

The IUPAC name of 3-bromo-5-formylbenzoic acid;3-formylbenzoic acid;3-formyl-5-(4-methylphenyl)benzoic acid;3-formyl-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(1-hydroxy-2-morpholin-4-ylethyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(oxiran-2-yl)benzamide (CID 159025947) is 3-bromo-5-formylbenzoic acid;3-formylbenzoic acid;3-formyl-5-(4-methylphenyl)benzoic acid;3-formyl-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(1-hydroxy-2-morpholin-4-ylethyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(oxiran-2-yl)benzamide.

What is the SMILES notation for 3-bromo-5-formylbenzoic acid;3-formylbenzoic acid;3-formyl-5-(4-methylphenyl)benzoic acid;3-formyl-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(1-hydroxy-2-morpholin-4-ylethyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(oxiran-2-yl)benzamide?

The canonical SMILES for 3-bromo-5-formylbenzoic acid;3-formylbenzoic acid;3-formyl-5-(4-methylphenyl)benzoic acid;3-formyl-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(1-hydroxy-2-morpholin-4-ylethyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(oxiran-2-yl)benzamide is Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(C(O)CN3CCOCC3)c2)cc1.Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(C3CO3)c2)cc1.Cc1ccc(-c2cc(C=O)cc(C(=O)NCc3ccc(C)nc3)c2)cc1.Cc1ccc(-c2cc(C=O)cc(C(=O)O)c2)cc1.O=Cc1cc(Br)cc(C(=O)O)c1.O=Cc1cccc(C(=O)O)c1.

What is the InChIKey of 3-bromo-5-formylbenzoic acid;3-formylbenzoic acid;3-formyl-5-(4-methylphenyl)benzoic acid;3-formyl-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(1-hydroxy-2-morpholin-4-ylethyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(oxiran-2-yl)benzamide?

The InChIKey is JUGZUROXUVNHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3.C23H22N2O2.C22H20N2O2.C15H12O3.C8H5BrO3.C8H6O3/c1-19-3-7-22(8-4-19)23-13-24(26(31)18-30-9-11-33-12-10-30)15-25(14-23)27(32)29-17-21-6-5-20(2)28-16-21;1-15-3-7-18(8-4-15)19-9-20(22-14-27-22)11-21(10-19)23(26)25-13-17-6-5-16(2)24-12-17;1-15-3-7-19(8-4-15)20-9-18(14-25)10-21(11-20)22(26)24-13-17-6-5-16(2)23-12-17;1-10-2-4-12(5-3-10)13-6-11(9-16)7-14(8-13)15(17)18;9-7-2-5(4-10)1-6(3-7)8(11)12;9-5-6-2-1-3-7(4-6)8(10)11/h3-8,13-16,26,31H,9-12,17-18H2,1-2H3,(H,29,32);3-12,22H,13-14H2,1-2H3,(H,25,26);3-12,14H,13H2,1-2H3,(H,24,26);2-9H,1H3,(H,17,18);1-4H,(H,11,12);1-5H,(H,10,11).

What are the key properties of 3-bromo-5-formylbenzoic acid;3-formylbenzoic acid;3-formyl-5-(4-methylphenyl)benzoic acid;3-formyl-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(1-hydroxy-2-morpholin-4-ylethyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(oxiran-2-yl)benzamide?

3-bromo-5-formylbenzoic acid;3-formylbenzoic acid;3-formyl-5-(4-methylphenyl)benzoic acid;3-formyl-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(1-hydroxy-2-morpholin-4-ylethyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(oxiran-2-yl)benzamide has a molecular weight of 1767.84 g/mol, XLogP of 18.47, 24 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-formylbenzoic acid;3-formylbenzoic acid;3-formyl-5-(4-methylphenyl)benzoic acid;3-formyl-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(1-hydroxy-2-morpholin-4-ylethyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(oxiran-2-yl)benzamide is sourced from PubChem (CID 159025947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).