2-[[2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-chloroimidazol-4-yl]methoxymethyl]furan-3-carboxylic acid

C28H27ClN2O6 — CID 19434499

IUPAC2-[[2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-chloroimidazol-4-yl]methoxymethyl]furan-3-carboxylic acid
SMILESCCCCc1nc(Cl)c(COCc2occc2C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C28H27ClN2O6/c1-2-3-8-25-30-26(29)23(16-36-17-24-22(28(34)35)13-14-37-24)31(25)15-18-9-11-19(12-10-18)20-6-4-5-7-21(20)27(32)33/h4-7,9-14H,2-3,8,15-17H2,1H3,(H,32,33)(H,34,35)
InChIKeyOKWUQAHMRAPUQB-UHFFFAOYSA-N
MW522.99 g/mol
LogP6.30
Rot. Bonds12

About 2-[[2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-chloroimidazol-4-yl]methoxymethyl]furan-3-carboxylic acid

2-[[2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-chloroimidazol-4-yl]methoxymethyl]furan-3-carboxylic acid (PubChem CID 19434499) has the molecular formula C28H27ClN2O6 and a molecular weight of 522.99 g/mol. Its IUPAC name is 2-[[2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-chloroimidazol-4-yl]methoxymethyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-chloroimidazol-4-yl]methoxymethyl]furan-3-carboxylic acid
PubChem CID19434499
Molecular FormulaC28H27ClN2O6
Molecular Weight522.99 g/mol
Exact Mass522.16
IUPAC Name2-[[2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-chloroimidazol-4-yl]methoxymethyl]furan-3-carboxylic acid
SMILESCCCCc1nc(Cl)c(COCc2occc2C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C28H27ClN2O6/c1-2-3-8-25-30-26(29)23(16-36-17-24-22(28(34)35)13-14-37-24)31(25)15-18-9-11-19(12-10-18)20-6-4-5-7-21(20)27(32)33/h4-7,9-14H,2-3,8,15-17H2,1H3,(H,32,33)(H,34,35)
InChIKeyOKWUQAHMRAPUQB-UHFFFAOYSA-N
XLogP6.30
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.99
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-chloroimidazol-4-yl]methoxymethyl]furan-3-carboxylic acid?
The IUPAC name of 2-[[2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-chloroimidazol-4-yl]methoxymethyl]furan-3-carboxylic acid (CID 19434499) is 2-[[2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-chloroimidazol-4-yl]methoxymethyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[[2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-chloroimidazol-4-yl]methoxymethyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[[2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-chloroimidazol-4-yl]methoxymethyl]furan-3-carboxylic acid is CCCCc1nc(Cl)c(COCc2occc2C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-chloroimidazol-4-yl]methoxymethyl]furan-3-carboxylic acid?
The InChIKey is OKWUQAHMRAPUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O6/c1-2-3-8-25-30-26(29)23(16-36-17-24-22(28(34)35)13-14-37-24)31(25)15-18-9-11-19(12-10-18)20-6-4-5-7-21(20)27(32)33/h4-7,9-14H,2-3,8,15-17H2,1H3,(H,32,33)(H,34,35).
What are the key properties of 2-[[2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-chloroimidazol-4-yl]methoxymethyl]furan-3-carboxylic acid?
2-[[2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-chloroimidazol-4-yl]methoxymethyl]furan-3-carboxylic acid has a molecular weight of 522.99 g/mol, XLogP of 6.30, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-chloroimidazol-4-yl]methoxymethyl]furan-3-carboxylic acid is sourced from PubChem (CID 19434499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).