5-butyl-4-(2-methoxyphenyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid

C29H29F3N2O3 — CID 53300730

IUPAC5-butyl-4-(2-methoxyphenyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid
SMILESCCCCc1c(-c2ccccc2OC)ncn1Cc1cccc(-c2ccccc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28N2O.C2HF3O2/c1-3-4-16-25-27(24-15-8-9-17-26(24)30-2)28-20-29(25)19-21-11-10-14-23(18-21)22-12-6-5-7-13-22;3-2(4,5)1(6)7/h5-15,17-18,20H,3-4,16,19H2,1-2H3;(H,6,7)
InChIKeyXOHKMPFOMVENOP-UHFFFAOYSA-N
MW510.56 g/mol
LogP7.25
Rot. Bonds8

About 5-butyl-4-(2-methoxyphenyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid

5-butyl-4-(2-methoxyphenyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid (PubChem CID 53300730) has the molecular formula C29H29F3N2O3 and a molecular weight of 510.56 g/mol. Its IUPAC name is 5-butyl-4-(2-methoxyphenyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-butyl-4-(2-methoxyphenyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid
PubChem CID53300730
Molecular FormulaC29H29F3N2O3
Molecular Weight510.56 g/mol
Exact Mass510.21
IUPAC Name5-butyl-4-(2-methoxyphenyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid
SMILESCCCCc1c(-c2ccccc2OC)ncn1Cc1cccc(-c2ccccc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28N2O.C2HF3O2/c1-3-4-16-25-27(24-15-8-9-17-26(24)30-2)28-20-29(25)19-21-11-10-14-23(18-21)22-12-6-5-7-13-22;3-2(4,5)1(6)7/h5-15,17-18,20H,3-4,16,19H2,1-2H3;(H,6,7)
InChIKeyXOHKMPFOMVENOP-UHFFFAOYSA-N
XLogP7.25
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-(2-methoxyphenyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-butyl-4-(2-methoxyphenyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid (CID 53300730) is 5-butyl-4-(2-methoxyphenyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-butyl-4-(2-methoxyphenyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-butyl-4-(2-methoxyphenyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid is CCCCc1c(-c2ccccc2OC)ncn1Cc1cccc(-c2ccccc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-butyl-4-(2-methoxyphenyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid?
The InChIKey is XOHKMPFOMVENOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O.C2HF3O2/c1-3-4-16-25-27(24-15-8-9-17-26(24)30-2)28-20-29(25)19-21-11-10-14-23(18-21)22-12-6-5-7-13-22;3-2(4,5)1(6)7/h5-15,17-18,20H,3-4,16,19H2,1-2H3;(H,6,7).
What are the key properties of 5-butyl-4-(2-methoxyphenyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid?
5-butyl-4-(2-methoxyphenyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid has a molecular weight of 510.56 g/mol, XLogP of 7.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-(2-methoxyphenyl)-1-[(3-phenylphenyl)methyl]imidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53300730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).