4-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-fluorobenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-methylbenzoic acid

C76H72ClFN12O9 — CID 159440738

IUPAC4-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-fluorobenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-methylbenzoic acid
SMILESCN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3cc(C(=O)O)ccc3Cl)[nH]2)cc1.CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3cc(C(=O)O)ccc3F)[nH]2)cc1.Cc1ccc(C(=O)O)cc1-c1[nH]c(-c2ccc(OCCN(C)C)cc2)nc1-c1ccncc1
InChIInChI=1S/C26H26N4O3.C25H23ClN4O3.C25H23FN4O3/c1-17-4-5-20(26(31)32)16-22(17)24-23(18-10-12-27-13-11-18)28-25(29-24)19-6-8-21(9-7-19)33-15-14-30(2)3;2*1-30(2)13-14-33-19-6-3-17(4-7-19)24-28-22(16-9-11-27-12-10-16)23(29-24)20-15-18(25(31)32)5-8-21(20)26/h4-13,16H,14-15H2,1-3H3,(H,28,29)(H,31,32);2*3-12,15H,13-14H2,1-2H3,(H,28,29)(H,31,32)
InChIKeyLSDFYUIUBBJWTP-UHFFFAOYSA-N
MW1351.94 g/mol
LogP14.43
Rot. Bonds24

About 4-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-fluorobenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-methylbenzoic acid

4-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-fluorobenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-methylbenzoic acid (PubChem CID 159440738) has the molecular formula C76H72ClFN12O9 and a molecular weight of 1351.94 g/mol. Its IUPAC name is 4-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-fluorobenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name4-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-fluorobenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-methylbenzoic acid
PubChem CID159440738
Molecular FormulaC76H72ClFN12O9
Molecular Weight1351.94 g/mol
Exact Mass1350.52
IUPAC Name4-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-fluorobenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-methylbenzoic acid
SMILESCN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3cc(C(=O)O)ccc3Cl)[nH]2)cc1.CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3cc(C(=O)O)ccc3F)[nH]2)cc1.Cc1ccc(C(=O)O)cc1-c1[nH]c(-c2ccc(OCCN(C)C)cc2)nc1-c1ccncc1
InChIInChI=1S/C26H26N4O3.C25H23ClN4O3.C25H23FN4O3/c1-17-4-5-20(26(31)32)16-22(17)24-23(18-10-12-27-13-11-18)28-25(29-24)19-6-8-21(9-7-19)33-15-14-30(2)3;2*1-30(2)13-14-33-19-6-3-17(4-7-19)24-28-22(16-9-11-27-12-10-16)23(29-24)20-15-18(25(31)32)5-8-21(20)26/h4-13,16H,14-15H2,1-3H3,(H,28,29)(H,31,32);2*3-12,15H,13-14H2,1-2H3,(H,28,29)(H,31,32)
InChIKeyLSDFYUIUBBJWTP-UHFFFAOYSA-N
XLogP14.43
TPSA274.02 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001351.94
LogP ≤ 514.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 4-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-fluorobenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-methylbenzoic acid with MolForge

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Related Compounds

5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-(trifluoromethyl)benzoic acid
CID 68273413
4-chloro-3-(trifluoromethyl)aniline;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzamide;methyl 4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzoate;4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzoic acid
CID 159795916
5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-methylbenzoic acid
CID 68273355
3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-methylbenzoic acid
CID 68273358
3-chloro-5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid
CID 68273370
2-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid
CID 68273414
4-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid
CID 68273416
2-chloro-5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid
CID 68273429
2-chloro-5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid
CID 68273793
4-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid
CID 68273795
2-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-5-yl]benzoic acid
CID 68273796
3-chloro-5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid
CID 68273801

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-fluorobenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-methylbenzoic acid?
The IUPAC name of 4-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-fluorobenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-methylbenzoic acid (CID 159440738) is 4-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-fluorobenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-methylbenzoic acid.
What is the SMILES notation for 4-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-fluorobenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-methylbenzoic acid?
The canonical SMILES for 4-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-fluorobenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-methylbenzoic acid is CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3cc(C(=O)O)ccc3Cl)[nH]2)cc1.CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3cc(C(=O)O)ccc3F)[nH]2)cc1.Cc1ccc(C(=O)O)cc1-c1[nH]c(-c2ccc(OCCN(C)C)cc2)nc1-c1ccncc1.
What is the InChIKey of 4-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-fluorobenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-methylbenzoic acid?
The InChIKey is LSDFYUIUBBJWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3.C25H23ClN4O3.C25H23FN4O3/c1-17-4-5-20(26(31)32)16-22(17)24-23(18-10-12-27-13-11-18)28-25(29-24)19-6-8-21(9-7-19)33-15-14-30(2)3;2*1-30(2)13-14-33-19-6-3-17(4-7-19)24-28-22(16-9-11-27-12-10-16)23(29-24)20-15-18(25(31)32)5-8-21(20)26/h4-13,16H,14-15H2,1-3H3,(H,28,29)(H,31,32);2*3-12,15H,13-14H2,1-2H3,(H,28,29)(H,31,32).
What are the key properties of 4-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-fluorobenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-methylbenzoic acid?
4-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-fluorobenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-methylbenzoic acid has a molecular weight of 1351.94 g/mol, XLogP of 14.43, 24 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-fluorobenzoic acid;3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-methylbenzoic acid is sourced from PubChem (CID 159440738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).