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

C29H37FN2O4 — CID 59138123

IUPAC2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoic acid
SMILESCCCCC1=NC(CC)(CC)C(=O)N1Cc1ccc(-c2cc(OC(C(=O)O)C(C)C)ccc2F)cc1
InChIInChI=1S/C29H37FN2O4/c1-6-9-10-25-31-29(7-2,8-3)28(35)32(25)18-20-11-13-21(14-12-20)23-17-22(15-16-24(23)30)36-26(19(4)5)27(33)34/h11-17,19,26H,6-10,18H2,1-5H3,(H,33,34)
InChIKeyNAYAKJIEBAOSTF-UHFFFAOYSA-N
MW496.62 g/mol
LogP6.47
Rot. Bonds12

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

2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoic acid (PubChem CID 59138123) has the molecular formula C29H37FN2O4 and a molecular weight of 496.62 g/mol. Its IUPAC name is 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoic acid
PubChem CID59138123
Molecular FormulaC29H37FN2O4
Molecular Weight496.62 g/mol
Exact Mass496.27
IUPAC Name2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoic acid
SMILESCCCCC1=NC(CC)(CC)C(=O)N1Cc1ccc(-c2cc(OC(C(=O)O)C(C)C)ccc2F)cc1
InChIInChI=1S/C29H37FN2O4/c1-6-9-10-25-31-29(7-2,8-3)28(35)32(25)18-20-11-13-21(14-12-20)23-17-22(15-16-24(23)30)36-26(19(4)5)27(33)34/h11-17,19,26H,6-10,18H2,1-5H3,(H,33,34)
InChIKeyNAYAKJIEBAOSTF-UHFFFAOYSA-N
XLogP6.47
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.62
LogP ≤ 56.47
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]-3-methylbutanoic acid?
The IUPAC name of 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoic acid (CID 59138123) is 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoic acid.
What is the SMILES notation for 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoic acid?
The canonical SMILES for 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoic acid is CCCCC1=NC(CC)(CC)C(=O)N1Cc1ccc(-c2cc(OC(C(=O)O)C(C)C)ccc2F)cc1.
What is the InChIKey of 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoic acid?
The InChIKey is NAYAKJIEBAOSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN2O4/c1-6-9-10-25-31-29(7-2,8-3)28(35)32(25)18-20-11-13-21(14-12-20)23-17-22(15-16-24(23)30)36-26(19(4)5)27(33)34/h11-17,19,26H,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]-3-methylbutanoic acid?
2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoic acid has a molecular weight of 496.62 g/mol, XLogP of 6.47, 12 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]-3-methylbutanoic acid is sourced from PubChem (CID 59138123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).