2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoic acid

C28H35FN2O4 — CID 59138090

IUPAC2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoic acid
SMILESCCCCC1=NC(CC)(CC)C(=O)N1Cc1ccc(-c2cc(OC(C)(C)C(=O)O)ccc2F)cc1
InChIInChI=1S/C28H35FN2O4/c1-6-9-10-24-30-28(7-2,8-3)25(32)31(24)18-19-11-13-20(14-12-19)22-17-21(15-16-23(22)29)35-27(4,5)26(33)34/h11-17H,6-10,18H2,1-5H3,(H,33,34)
InChIKeyACNHMDZFOSJISH-UHFFFAOYSA-N
MW482.60 g/mol
LogP6.22
Rot. Bonds11

About 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoic acid

2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoic acid (PubChem CID 59138090) has the molecular formula C28H35FN2O4 and a molecular weight of 482.60 g/mol. Its IUPAC name is 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoic acid
PubChem CID59138090
Molecular FormulaC28H35FN2O4
Molecular Weight482.60 g/mol
Exact Mass482.26
IUPAC Name2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoic acid
SMILESCCCCC1=NC(CC)(CC)C(=O)N1Cc1ccc(-c2cc(OC(C)(C)C(=O)O)ccc2F)cc1
InChIInChI=1S/C28H35FN2O4/c1-6-9-10-24-30-28(7-2,8-3)25(32)31(24)18-19-11-13-20(14-12-19)22-17-21(15-16-23(22)29)35-27(4,5)26(33)34/h11-17H,6-10,18H2,1-5H3,(H,33,34)
InChIKeyACNHMDZFOSJISH-UHFFFAOYSA-N
XLogP6.22
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.60
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoic acid (CID 59138090) is 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoic acid is CCCCC1=NC(CC)(CC)C(=O)N1Cc1ccc(-c2cc(OC(C)(C)C(=O)O)ccc2F)cc1.
What is the InChIKey of 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoic acid?
The InChIKey is ACNHMDZFOSJISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN2O4/c1-6-9-10-24-30-28(7-2,8-3)25(32)31(24)18-19-11-13-20(14-12-19)22-17-21(15-16-23(22)29)35-27(4,5)26(33)34/h11-17H,6-10,18H2,1-5H3,(H,33,34).
What are the key properties of 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoic acid?
2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoic acid has a molecular weight of 482.60 g/mol, XLogP of 6.22, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 59138090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).