2-[[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenoxy]methyl]benzoic acid

C24H27ClN2O4 — CID 19815443

IUPAC2-[[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenoxy]methyl]benzoic acid
SMILESCCCCc1nc(Cl)c(COC)n1Cc1ccc(OCc2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H27ClN2O4/c1-3-4-9-22-26-23(25)21(16-30-2)27(22)14-17-10-12-19(13-11-17)31-15-18-7-5-6-8-20(18)24(28)29/h5-8,10-13H,3-4,9,14-16H2,1-2H3,(H,28,29)
InChIKeyTXYDVXVXOLUVQG-UHFFFAOYSA-N
MW442.94 g/mol
LogP5.35
Rot. Bonds11

About 2-[[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenoxy]methyl]benzoic acid

2-[[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenoxy]methyl]benzoic acid (PubChem CID 19815443) has the molecular formula C24H27ClN2O4 and a molecular weight of 442.94 g/mol. Its IUPAC name is 2-[[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenoxy]methyl]benzoic acid
PubChem CID19815443
Molecular FormulaC24H27ClN2O4
Molecular Weight442.94 g/mol
Exact Mass442.17
IUPAC Name2-[[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenoxy]methyl]benzoic acid
SMILESCCCCc1nc(Cl)c(COC)n1Cc1ccc(OCc2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H27ClN2O4/c1-3-4-9-22-26-23(25)21(16-30-2)27(22)14-17-10-12-19(13-11-17)31-15-18-7-5-6-8-20(18)24(28)29/h5-8,10-13H,3-4,9,14-16H2,1-2H3,(H,28,29)
InChIKeyTXYDVXVXOLUVQG-UHFFFAOYSA-N
XLogP5.35
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.94
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 2-[[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenoxy]methyl]benzoic acid (CID 19815443) is 2-[[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 2-[[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 2-[[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenoxy]methyl]benzoic acid is CCCCc1nc(Cl)c(COC)n1Cc1ccc(OCc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is TXYDVXVXOLUVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O4/c1-3-4-9-22-26-23(25)21(16-30-2)27(22)14-17-10-12-19(13-11-17)31-15-18-7-5-6-8-20(18)24(28)29/h5-8,10-13H,3-4,9,14-16H2,1-2H3,(H,28,29).
What are the key properties of 2-[[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenoxy]methyl]benzoic acid?
2-[[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 442.94 g/mol, XLogP of 5.35, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 19815443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).