2-chloro-5-[5-methyl-1-[(2-methylphenyl)methyl]imidazol-2-yl]pyridine;6-chloro-N-prop-2-ynylpyridine-3-carboxamide;6-chloropyridine-3-carboxylic acid;2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenol;(E)-7-[2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenoxy]-5-methylhept-5-en-2-one;(E)-6-[2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid

C95H91Cl6N15O9 — CID 158117874

About 2-chloro-5-[5-methyl-1-[(2-methylphenyl)methyl]imidazol-2-yl]pyridine;6-chloro-N-prop-2-ynylpyridine-3-carboxamide;6-chloropyridine-3-carboxylic acid;2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenol;(E)-7-[2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenoxy]-5-methylhept-5-en-2-one;(E)-6-[2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid

2-chloro-5-[5-methyl-1-[(2-methylphenyl)methyl]imidazol-2-yl]pyridine;6-chloro-N-prop-2-ynylpyridine-3-carboxamide;6-chloropyridine-3-carboxylic acid;2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenol;(E)-7-[2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenoxy]-5-methylhept-5-en-2-one;(E)-6-[2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid (PubChem CID 158117874) has the molecular formula C95H91Cl6N15O9 and a molecular weight of 1799.59 g/mol. Its IUPAC name is 2-chloro-5-[5-methyl-1-[(2-methylphenyl)methyl]imidazol-2-yl]pyridine;6-chloro-N-prop-2-ynylpyridine-3-carboxamide;6-chloropyridine-3-carboxylic acid;2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenol;(E)-7-[2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenoxy]-5-methylhept-5-en-2-one;(E)-6-[2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid.

Molecular Properties

• Compound Name: 2-chloro-5-[5-methyl-1-[(2-methylphenyl)methyl]imidazol-2-yl]pyridine;6-chloro-N-prop-2-ynylpyridine-3-carboxamide;6-chloropyridine-3-carboxylic acid;2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenol;(E)-7-[2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenoxy]-5-methylhept-5-en-2-one;(E)-6-[2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid
• PubChem CID: 158117874
• Molecular Formula: C95H91Cl6N15O9
• Molecular Weight: 1799.59 g/mol
• Exact Mass: 1795.53
• IUPAC Name: 2-chloro-5-[5-methyl-1-[(2-methylphenyl)methyl]imidazol-2-yl]pyridine;6-chloro-N-prop-2-ynylpyridine-3-carboxamide;6-chloropyridine-3-carboxylic acid;2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenol;(E)-7-[2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenoxy]-5-methylhept-5-en-2-one;(E)-6-[2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid
• SMILES: C#CCNC(=O)c1ccc(Cl)nc1.C/C(=C\COc1ccccc1Cn1c(C)cnc1-c1ccc(Cl)nc1)CCC(=O)O.CC(=O)CC/C(C)=C/COc1ccccc1Cn1c(C)cnc1-c1ccc(Cl)nc1.Cc1ccccc1Cn1c(C)cnc1-c1ccc(Cl)nc1.Cc1cnc(-c2ccc(Cl)nc2)n1Cc1ccccc1O.O=C(O)c1ccc(Cl)nc1
• InChI: InChI=1S/C24H26ClN3O2.C23H24ClN3O3.C17H16ClN3.C16H14ClN3O.C9H7ClN2O.C6H4ClNO2/c1-17(8-9-19(3)29)12-13-30-22-7-5-4-6-21(22)16-28-18(2)14-27-24(28)20-10-11-23(25)26-15-20;1-16(7-10-22(28)29)11-12-30-20-6-4-3-5-19(20)15-27-17(2)13-26-23(27)18-8-9-21(24)25-14-18;1-12-5-3-4-6-15(12)11-21-13(2)9-20-17(21)14-7-8-16(18)19-10-14;1-11-8-19-16(12-6-7-15(17)18-9-12)20(11)10-13-4-2-3-5-14(13)21;1-2-5-11-9(13)7-3-4-8(10)12-6-7;7-5-2-1-4(3-8-5)6(9)10/h4-7,10-12,14-15H,8-9,13,16H2,1-3H3;3-6,8-9,11,13-14H,7,10,12,15H2,1-2H3,(H,28,29);3-10H,11H2,1-2H3;2-9,21H,10H2,1H3;1,3-4,6H,5H2,(H,11,13);1-3H,(H,9,10)/b17-12+;16-11+
• InChIKey: FRFXWMZZDUHDME-RMJSGIJCSA-N
• XLogP: 21.25
• TPSA: 308.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1799.59
LogP ≤ 5	21.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-methyl-1-[(2-methylphenyl)methyl]imidazol-2-yl]pyridine;6-chloro-N-prop-2-ynylpyridine-3-carboxamide;6-chloropyridine-3-carboxylic acid;2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenol;(E)-7-[2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenoxy]-5-methylhept-5-en-2-one;(E)-6-[2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid?

The IUPAC name of 2-chloro-5-[5-methyl-1-[(2-methylphenyl)methyl]imidazol-2-yl]pyridine;6-chloro-N-prop-2-ynylpyridine-3-carboxamide;6-chloropyridine-3-carboxylic acid;2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenol;(E)-7-[2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenoxy]-5-methylhept-5-en-2-one;(E)-6-[2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid (CID 158117874) is 2-chloro-5-[5-methyl-1-[(2-methylphenyl)methyl]imidazol-2-yl]pyridine;6-chloro-N-prop-2-ynylpyridine-3-carboxamide;6-chloropyridine-3-carboxylic acid;2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenol;(E)-7-[2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenoxy]-5-methylhept-5-en-2-one;(E)-6-[2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid.

What is the SMILES notation for 2-chloro-5-[5-methyl-1-[(2-methylphenyl)methyl]imidazol-2-yl]pyridine;6-chloro-N-prop-2-ynylpyridine-3-carboxamide;6-chloropyridine-3-carboxylic acid;2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenol;(E)-7-[2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenoxy]-5-methylhept-5-en-2-one;(E)-6-[2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid?

The canonical SMILES for 2-chloro-5-[5-methyl-1-[(2-methylphenyl)methyl]imidazol-2-yl]pyridine;6-chloro-N-prop-2-ynylpyridine-3-carboxamide;6-chloropyridine-3-carboxylic acid;2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenol;(E)-7-[2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenoxy]-5-methylhept-5-en-2-one;(E)-6-[2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid is C#CCNC(=O)c1ccc(Cl)nc1.C/C(=C\COc1ccccc1Cn1c(C)cnc1-c1ccc(Cl)nc1)CCC(=O)O.CC(=O)CC/C(C)=C/COc1ccccc1Cn1c(C)cnc1-c1ccc(Cl)nc1.Cc1ccccc1Cn1c(C)cnc1-c1ccc(Cl)nc1.Cc1cnc(-c2ccc(Cl)nc2)n1Cc1ccccc1O.O=C(O)c1ccc(Cl)nc1.

What is the InChIKey of 2-chloro-5-[5-methyl-1-[(2-methylphenyl)methyl]imidazol-2-yl]pyridine;6-chloro-N-prop-2-ynylpyridine-3-carboxamide;6-chloropyridine-3-carboxylic acid;2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenol;(E)-7-[2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenoxy]-5-methylhept-5-en-2-one;(E)-6-[2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid?

The InChIKey is FRFXWMZZDUHDME-RMJSGIJCSA-N. The full InChI is InChI=1S/C24H26ClN3O2.C23H24ClN3O3.C17H16ClN3.C16H14ClN3O.C9H7ClN2O.C6H4ClNO2/c1-17(8-9-19(3)29)12-13-30-22-7-5-4-6-21(22)16-28-18(2)14-27-24(28)20-10-11-23(25)26-15-20;1-16(7-10-22(28)29)11-12-30-20-6-4-3-5-19(20)15-27-17(2)13-26-23(27)18-8-9-21(24)25-14-18;1-12-5-3-4-6-15(12)11-21-13(2)9-20-17(21)14-7-8-16(18)19-10-14;1-11-8-19-16(12-6-7-15(17)18-9-12)20(11)10-13-4-2-3-5-14(13)21;1-2-5-11-9(13)7-3-4-8(10)12-6-7;7-5-2-1-4(3-8-5)6(9)10/h4-7,10-12,14-15H,8-9,13,16H2,1-3H3;3-6,8-9,11,13-14H,7,10,12,15H2,1-2H3,(H,28,29);3-10H,11H2,1-2H3;2-9,21H,10H2,1H3;1,3-4,6H,5H2,(H,11,13);1-3H,(H,9,10)/b17-12+;16-11+;;;;.

What are the key properties of 2-chloro-5-[5-methyl-1-[(2-methylphenyl)methyl]imidazol-2-yl]pyridine;6-chloro-N-prop-2-ynylpyridine-3-carboxamide;6-chloropyridine-3-carboxylic acid;2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenol;(E)-7-[2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenoxy]-5-methylhept-5-en-2-one;(E)-6-[2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid?

2-chloro-5-[5-methyl-1-[(2-methylphenyl)methyl]imidazol-2-yl]pyridine;6-chloro-N-prop-2-ynylpyridine-3-carboxamide;6-chloropyridine-3-carboxylic acid;2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenol;(E)-7-[2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenoxy]-5-methylhept-5-en-2-one;(E)-6-[2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid has a molecular weight of 1799.59 g/mol, XLogP of 21.25, 27 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[5-methyl-1-[(2-methylphenyl)methyl]imidazol-2-yl]pyridine;6-chloro-N-prop-2-ynylpyridine-3-carboxamide;6-chloropyridine-3-carboxylic acid;2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenol;(E)-7-[2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenoxy]-5-methylhept-5-en-2-one;(E)-6-[2-[[2-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid is sourced from PubChem (CID 158117874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).