[5-(4-chlorophenyl)-1-ethyl-4-pyridin-4-ylimidazol-2-yl]-bis(3-fluorophenyl)methanol

C29H22ClF2N3O — CID 11518983

IUPAC[5-(4-chlorophenyl)-1-ethyl-4-pyridin-4-ylimidazol-2-yl]-bis(3-fluorophenyl)methanol
SMILESCCn1c(C(O)(c2cccc(F)c2)c2cccc(F)c2)nc(-c2ccncc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C29H22ClF2N3O/c1-2-35-27(20-9-11-23(30)12-10-20)26(19-13-15-33-16-14-19)34-28(35)29(36,21-5-3-7-24(31)17-21)22-6-4-8-25(32)18-22/h3-18,36H,2H2,1H3
InChIKeyBBEZRYZXCRHVKE-UHFFFAOYSA-N
MW501.96 g/mol
LogP6.85
Rot. Bonds6

About [5-(4-chlorophenyl)-1-ethyl-4-pyridin-4-ylimidazol-2-yl]-bis(3-fluorophenyl)methanol

[5-(4-chlorophenyl)-1-ethyl-4-pyridin-4-ylimidazol-2-yl]-bis(3-fluorophenyl)methanol (PubChem CID 11518983) has the molecular formula C29H22ClF2N3O and a molecular weight of 501.96 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1-ethyl-4-pyridin-4-ylimidazol-2-yl]-bis(3-fluorophenyl)methanol.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1-ethyl-4-pyridin-4-ylimidazol-2-yl]-bis(3-fluorophenyl)methanol
PubChem CID11518983
Molecular FormulaC29H22ClF2N3O
Molecular Weight501.96 g/mol
Exact Mass501.14
IUPAC Name[5-(4-chlorophenyl)-1-ethyl-4-pyridin-4-ylimidazol-2-yl]-bis(3-fluorophenyl)methanol
SMILESCCn1c(C(O)(c2cccc(F)c2)c2cccc(F)c2)nc(-c2ccncc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C29H22ClF2N3O/c1-2-35-27(20-9-11-23(30)12-10-20)26(19-13-15-33-16-14-19)34-28(35)29(36,21-5-3-7-24(31)17-21)22-6-4-8-25(32)18-22/h3-18,36H,2H2,1H3
InChIKeyBBEZRYZXCRHVKE-UHFFFAOYSA-N
XLogP6.85
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.96
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1-ethyl-4-pyridin-4-ylimidazol-2-yl]-bis(3-fluorophenyl)methanol?
The IUPAC name of [5-(4-chlorophenyl)-1-ethyl-4-pyridin-4-ylimidazol-2-yl]-bis(3-fluorophenyl)methanol (CID 11518983) is [5-(4-chlorophenyl)-1-ethyl-4-pyridin-4-ylimidazol-2-yl]-bis(3-fluorophenyl)methanol.
What is the SMILES notation for [5-(4-chlorophenyl)-1-ethyl-4-pyridin-4-ylimidazol-2-yl]-bis(3-fluorophenyl)methanol?
The canonical SMILES for [5-(4-chlorophenyl)-1-ethyl-4-pyridin-4-ylimidazol-2-yl]-bis(3-fluorophenyl)methanol is CCn1c(C(O)(c2cccc(F)c2)c2cccc(F)c2)nc(-c2ccncc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of [5-(4-chlorophenyl)-1-ethyl-4-pyridin-4-ylimidazol-2-yl]-bis(3-fluorophenyl)methanol?
The InChIKey is BBEZRYZXCRHVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClF2N3O/c1-2-35-27(20-9-11-23(30)12-10-20)26(19-13-15-33-16-14-19)34-28(35)29(36,21-5-3-7-24(31)17-21)22-6-4-8-25(32)18-22/h3-18,36H,2H2,1H3.
What are the key properties of [5-(4-chlorophenyl)-1-ethyl-4-pyridin-4-ylimidazol-2-yl]-bis(3-fluorophenyl)methanol?
[5-(4-chlorophenyl)-1-ethyl-4-pyridin-4-ylimidazol-2-yl]-bis(3-fluorophenyl)methanol has a molecular weight of 501.96 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1-ethyl-4-pyridin-4-ylimidazol-2-yl]-bis(3-fluorophenyl)methanol is sourced from PubChem (CID 11518983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).