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

C20H21ClN2O4 — CID 10000369

IUPAC2-[5-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]furan-2-yl]benzoic acid
SMILESCCCCc1nc(CO)c(Cl)n1Cc1ccc(-c2ccccc2C(=O)O)o1
InChIInChI=1S/C20H21ClN2O4/c1-2-3-8-18-22-16(12-24)19(21)23(18)11-13-9-10-17(27-13)14-6-4-5-7-15(14)20(25)26/h4-7,9-10,24H,2-3,8,11-12H2,1H3,(H,25,26)
InChIKeyLZKYYUMUVIGFNB-UHFFFAOYSA-N
MW388.85 g/mol
LogP4.38
Rot. Bonds8

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

2-[5-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]furan-2-yl]benzoic acid (PubChem CID 10000369) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is 2-[5-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]furan-2-yl]benzoic acid
PubChem CID10000369
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Name2-[5-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]furan-2-yl]benzoic acid
SMILESCCCCc1nc(CO)c(Cl)n1Cc1ccc(-c2ccccc2C(=O)O)o1
InChIInChI=1S/C20H21ClN2O4/c1-2-3-8-18-22-16(12-24)19(21)23(18)11-13-9-10-17(27-13)14-6-4-5-7-15(14)20(25)26/h4-7,9-10,24H,2-3,8,11-12H2,1H3,(H,25,26)
InChIKeyLZKYYUMUVIGFNB-UHFFFAOYSA-N
XLogP4.38
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-[5-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]furan-2-yl]benzoic acid (CID 10000369) is 2-[5-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-[5-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]furan-2-yl]benzoic acid is CCCCc1nc(CO)c(Cl)n1Cc1ccc(-c2ccccc2C(=O)O)o1.
What is the InChIKey of 2-[5-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]furan-2-yl]benzoic acid?
The InChIKey is LZKYYUMUVIGFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-2-3-8-18-22-16(12-24)19(21)23(18)11-13-9-10-17(27-13)14-6-4-5-7-15(14)20(25)26/h4-7,9-10,24H,2-3,8,11-12H2,1H3,(H,25,26).
What are the key properties of 2-[5-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]furan-2-yl]benzoic acid?
2-[5-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]furan-2-yl]benzoic acid has a molecular weight of 388.85 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 10000369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).