2-[4-[(3-butan-2-yl-5-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid

C25H30N2O3 — CID 19740399

IUPAC2-[4-[(3-butan-2-yl-5-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1cn(C(C)CC)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H30N2O3/c1-4-6-9-21-17-26(18(3)5-2)25(30)27(21)16-19-12-14-20(15-13-19)22-10-7-8-11-23(22)24(28)29/h7-8,10-15,17-18H,4-6,9,16H2,1-3H3,(H,28,29)
InChIKeyWMVNHHXJHVYQAK-UHFFFAOYSA-N
MW406.53 g/mol
LogP5.38
Rot. Bonds9

About 2-[4-[(3-butan-2-yl-5-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid

2-[4-[(3-butan-2-yl-5-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 19740399) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[4-[(3-butan-2-yl-5-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(3-butan-2-yl-5-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
PubChem CID19740399
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name2-[4-[(3-butan-2-yl-5-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1cn(C(C)CC)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H30N2O3/c1-4-6-9-21-17-26(18(3)5-2)25(30)27(21)16-19-12-14-20(15-13-19)22-10-7-8-11-23(22)24(28)29/h7-8,10-15,17-18H,4-6,9,16H2,1-3H3,(H,28,29)
InChIKeyWMVNHHXJHVYQAK-UHFFFAOYSA-N
XLogP5.38
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(3-butan-2-yl-5-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid with MolForge

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Related Compounds

2-[4-[(3-butan-2-yl-5-tert-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740989
2-[4-[(3-benzyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741024
2-[4-[[3-butan-2-yl-5-[(E)-but-1-enyl]-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740368
2-[4-[[3-(2-methylpropyl)-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740518
1-butan-2-yl-4-hexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741012
2-[4-[(3-benzoyl-2-oxo-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741247
1-butan-2-yl-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740663
2-[4-[[3-(aminomethyl)-6-butyl-2-oxo-1-pyridinyl]methyl]phenyl]benzoic acid
CID 59830904
2-[4-[[3-butanoyl-5-(2-methylpropyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741404
2-[4-[(3-benzyl-5-butyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740080
2-[4-[(5-butan-2-yl-3-tert-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740110
2-[4-[(5-oxo-1-pentyl-3-propan-2-yl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 91262536

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-butan-2-yl-5-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(3-butan-2-yl-5-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid (CID 19740399) is 2-[4-[(3-butan-2-yl-5-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(3-butan-2-yl-5-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(3-butan-2-yl-5-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid is CCCCc1cn(C(C)CC)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(3-butan-2-yl-5-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is WMVNHHXJHVYQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-4-6-9-21-17-26(18(3)5-2)25(30)27(21)16-19-12-14-20(15-13-19)22-10-7-8-11-23(22)24(28)29/h7-8,10-15,17-18H,4-6,9,16H2,1-3H3,(H,28,29).
What are the key properties of 2-[4-[(3-butan-2-yl-5-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(3-butan-2-yl-5-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 406.53 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-butan-2-yl-5-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 19740399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).