4-[2-[bis(4-fluorophenyl)methoxy]ethylsulfanylmethyl]-5-methyl-1H-imidazole;oxalic acid

C22H22F2N2O5S — CID 3076443

IUPAC4-[2-[bis(4-fluorophenyl)methoxy]ethylsulfanylmethyl]-5-methyl-1H-imidazole;oxalic acid
SMILESCc1[nH]cnc1CSCCOC(c1ccc(F)cc1)c1ccc(F)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H20F2N2OS.C2H2O4/c1-14-19(24-13-23-14)12-26-11-10-25-20(15-2-6-17(21)7-3-15)16-4-8-18(22)9-5-16;3-1(4)2(5)6/h2-9,13,20H,10-12H2,1H3,(H,23,24);(H,3,4)(H,5,6)
InChIKeyJLVPGNFECAZGKR-UHFFFAOYSA-N
MW464.49 g/mol
LogP4.19
Rot. Bonds8

About 4-[2-[bis(4-fluorophenyl)methoxy]ethylsulfanylmethyl]-5-methyl-1H-imidazole;oxalic acid

4-[2-[bis(4-fluorophenyl)methoxy]ethylsulfanylmethyl]-5-methyl-1H-imidazole;oxalic acid (PubChem CID 3076443) has the molecular formula C22H22F2N2O5S and a molecular weight of 464.49 g/mol. Its IUPAC name is 4-[2-[bis(4-fluorophenyl)methoxy]ethylsulfanylmethyl]-5-methyl-1H-imidazole;oxalic acid.

Molecular Properties

Compound Name4-[2-[bis(4-fluorophenyl)methoxy]ethylsulfanylmethyl]-5-methyl-1H-imidazole;oxalic acid
PubChem CID3076443
Molecular FormulaC22H22F2N2O5S
Molecular Weight464.49 g/mol
Exact Mass464.12
IUPAC Name4-[2-[bis(4-fluorophenyl)methoxy]ethylsulfanylmethyl]-5-methyl-1H-imidazole;oxalic acid
SMILESCc1[nH]cnc1CSCCOC(c1ccc(F)cc1)c1ccc(F)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H20F2N2OS.C2H2O4/c1-14-19(24-13-23-14)12-26-11-10-25-20(15-2-6-17(21)7-3-15)16-4-8-18(22)9-5-16;3-1(4)2(5)6/h2-9,13,20H,10-12H2,1H3,(H,23,24);(H,3,4)(H,5,6)
InChIKeyJLVPGNFECAZGKR-UHFFFAOYSA-N
XLogP4.19
TPSA112.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1H-Imidazole, 4-(((2-(diphenylmethoxy)ethyl)thio)methyl)-5-methyl-, ethanedioate (2:1)
CID 3076442
benzhydryl 2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl ether
CID 1822600
bis(4-fluorophenyl)methyl 2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl ether
CID 3076444
4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole;oxalic acid
CID 21155114
bis(4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole);oxalate
CID 21155115

Frequently Asked Questions

What is the IUPAC name of 4-[2-[bis(4-fluorophenyl)methoxy]ethylsulfanylmethyl]-5-methyl-1H-imidazole;oxalic acid?
The IUPAC name of 4-[2-[bis(4-fluorophenyl)methoxy]ethylsulfanylmethyl]-5-methyl-1H-imidazole;oxalic acid (CID 3076443) is 4-[2-[bis(4-fluorophenyl)methoxy]ethylsulfanylmethyl]-5-methyl-1H-imidazole;oxalic acid.
What is the SMILES notation for 4-[2-[bis(4-fluorophenyl)methoxy]ethylsulfanylmethyl]-5-methyl-1H-imidazole;oxalic acid?
The canonical SMILES for 4-[2-[bis(4-fluorophenyl)methoxy]ethylsulfanylmethyl]-5-methyl-1H-imidazole;oxalic acid is Cc1[nH]cnc1CSCCOC(c1ccc(F)cc1)c1ccc(F)cc1.O=C(O)C(=O)O.
What is the InChIKey of 4-[2-[bis(4-fluorophenyl)methoxy]ethylsulfanylmethyl]-5-methyl-1H-imidazole;oxalic acid?
The InChIKey is JLVPGNFECAZGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2OS.C2H2O4/c1-14-19(24-13-23-14)12-26-11-10-25-20(15-2-6-17(21)7-3-15)16-4-8-18(22)9-5-16;3-1(4)2(5)6/h2-9,13,20H,10-12H2,1H3,(H,23,24);(H,3,4)(H,5,6).
What are the key properties of 4-[2-[bis(4-fluorophenyl)methoxy]ethylsulfanylmethyl]-5-methyl-1H-imidazole;oxalic acid?
4-[2-[bis(4-fluorophenyl)methoxy]ethylsulfanylmethyl]-5-methyl-1H-imidazole;oxalic acid has a molecular weight of 464.49 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[bis(4-fluorophenyl)methoxy]ethylsulfanylmethyl]-5-methyl-1H-imidazole;oxalic acid is sourced from PubChem (CID 3076443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).