2-[4-(difluoromethoxy)phenyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol

C21H23F2N2O2+ — CID 21176667

IUPAC2-[4-(difluoromethoxy)phenyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
SMILESCc1ccc(N2C3=[N+](CCCC3)CC2(O)c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C21H23F2N2O2/c1-15-5-9-17(10-6-15)25-19-4-2-3-13-24(19)14-21(25,26)16-7-11-18(12-8-16)27-20(22)23/h5-12,20,26H,2-4,13-14H2,1H3/q+1
InChIKeyFORBKKGHBNDPIK-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.86
Rot. Bonds4

About 2-[4-(difluoromethoxy)phenyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol

2-[4-(difluoromethoxy)phenyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol (PubChem CID 21176667) has the molecular formula C21H23F2N2O2+ and a molecular weight of 373.42 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)phenyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)phenyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
PubChem CID21176667
Molecular FormulaC21H23F2N2O2+
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name2-[4-(difluoromethoxy)phenyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
SMILESCc1ccc(N2C3=[N+](CCCC3)CC2(O)c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C21H23F2N2O2/c1-15-5-9-17(10-6-15)25-19-4-2-3-13-24(19)14-21(25,26)16-7-11-18(12-8-16)27-20(22)23/h5-12,20,26H,2-4,13-14H2,1H3/q+1
InChIKeyFORBKKGHBNDPIK-UHFFFAOYSA-N
XLogP3.86
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(difluoromethoxy)phenyl]-1-(4-ethoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 3367896
2-(4-ethoxyphenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 4606782
(2S)-2-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 986977
2-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 3770351
1-(4-methylphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 4177665
2-(4-bromophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
CID 5098747
(2R)-1-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
CID 853520
2-(4-fluorophenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol bromide
CID 21176775
1-(4-chlorophenyl)-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 4076863
(2R)-2-(2-fluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 25273716
1,3-bis[4-(difluoromethoxy)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 45135304
(3S)-3-[4-(difluoromethoxy)phenyl]-1-(3-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031202

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)phenyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol?
The IUPAC name of 2-[4-(difluoromethoxy)phenyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol (CID 21176667) is 2-[4-(difluoromethoxy)phenyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol.
What is the SMILES notation for 2-[4-(difluoromethoxy)phenyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol?
The canonical SMILES for 2-[4-(difluoromethoxy)phenyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol is Cc1ccc(N2C3=[N+](CCCC3)CC2(O)c2ccc(OC(F)F)cc2)cc1.
What is the InChIKey of 2-[4-(difluoromethoxy)phenyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol?
The InChIKey is FORBKKGHBNDPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N2O2/c1-15-5-9-17(10-6-15)25-19-4-2-3-13-24(19)14-21(25,26)16-7-11-18(12-8-16)27-20(22)23/h5-12,20,26H,2-4,13-14H2,1H3/q+1.
What are the key properties of 2-[4-(difluoromethoxy)phenyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol?
2-[4-(difluoromethoxy)phenyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol has a molecular weight of 373.42 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)phenyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol is sourced from PubChem (CID 21176667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).