3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]furan-2-carboxylic acid

C20H21ClN2O4 — CID 10475420

IUPAC3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]furan-2-carboxylic acid
SMILESCCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccoc2C(=O)O)cc1
InChIInChI=1S/C20H21ClN2O4/c1-2-3-4-17-22-19(21)16(12-24)23(17)11-13-5-7-14(8-6-13)15-9-10-27-18(15)20(25)26/h5-10,24H,2-4,11-12H2,1H3,(H,25,26)
InChIKeyBKPHYWLYBANUAC-UHFFFAOYSA-N
MW388.85 g/mol
LogP4.38
Rot. Bonds8

About 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]furan-2-carboxylic acid

3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]furan-2-carboxylic acid (PubChem CID 10475420) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]furan-2-carboxylic acid
PubChem CID10475420
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Name3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]furan-2-carboxylic acid
SMILESCCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccoc2C(=O)O)cc1
InChIInChI=1S/C20H21ClN2O4/c1-2-3-4-17-22-19(21)16(12-24)23(17)11-13-5-7-14(8-6-13)15-9-10-27-18(15)20(25)26/h5-10,24H,2-4,11-12H2,1H3,(H,25,26)
InChIKeyBKPHYWLYBANUAC-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 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]furan-2-carboxylic acid?
The IUPAC name of 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]furan-2-carboxylic acid (CID 10475420) is 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]furan-2-carboxylic acid is CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccoc2C(=O)O)cc1.
What is the InChIKey of 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]furan-2-carboxylic acid?
The InChIKey is BKPHYWLYBANUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-2-3-4-17-22-19(21)16(12-24)23(17)11-13-5-7-14(8-6-13)15-9-10-27-18(15)20(25)26/h5-10,24H,2-4,11-12H2,1H3,(H,25,26).
What are the key properties of 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]furan-2-carboxylic acid?
3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]furan-2-carboxylic 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 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]furan-2-carboxylic acid is sourced from PubChem (CID 10475420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).