3-[4-[[2-butyl-5-[(2-carboxyphenyl)methoxymethyl]-4-chloroimidazol-1-yl]methyl]phenyl]furan-2-carboxylic acid

C28H27ClN2O6 — CID 19434502

IUPAC3-[4-[[2-butyl-5-[(2-carboxyphenyl)methoxymethyl]-4-chloroimidazol-1-yl]methyl]phenyl]furan-2-carboxylic acid
SMILESCCCCc1nc(Cl)c(COCc2ccccc2C(=O)O)n1Cc1ccc(-c2ccoc2C(=O)O)cc1
InChIInChI=1S/C28H27ClN2O6/c1-2-3-8-24-30-26(29)23(17-36-16-20-6-4-5-7-22(20)27(32)33)31(24)15-18-9-11-19(12-10-18)21-13-14-37-25(21)28(34)35/h4-7,9-14H,2-3,8,15-17H2,1H3,(H,32,33)(H,34,35)
InChIKeyWGMBKBDLTHWHSK-UHFFFAOYSA-N
MW522.99 g/mol
LogP6.30
Rot. Bonds12

About 3-[4-[[2-butyl-5-[(2-carboxyphenyl)methoxymethyl]-4-chloroimidazol-1-yl]methyl]phenyl]furan-2-carboxylic acid

3-[4-[[2-butyl-5-[(2-carboxyphenyl)methoxymethyl]-4-chloroimidazol-1-yl]methyl]phenyl]furan-2-carboxylic acid (PubChem CID 19434502) has the molecular formula C28H27ClN2O6 and a molecular weight of 522.99 g/mol. Its IUPAC name is 3-[4-[[2-butyl-5-[(2-carboxyphenyl)methoxymethyl]-4-chloroimidazol-1-yl]methyl]phenyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-[[2-butyl-5-[(2-carboxyphenyl)methoxymethyl]-4-chloroimidazol-1-yl]methyl]phenyl]furan-2-carboxylic acid
PubChem CID19434502
Molecular FormulaC28H27ClN2O6
Molecular Weight522.99 g/mol
Exact Mass522.16
IUPAC Name3-[4-[[2-butyl-5-[(2-carboxyphenyl)methoxymethyl]-4-chloroimidazol-1-yl]methyl]phenyl]furan-2-carboxylic acid
SMILESCCCCc1nc(Cl)c(COCc2ccccc2C(=O)O)n1Cc1ccc(-c2ccoc2C(=O)O)cc1
InChIInChI=1S/C28H27ClN2O6/c1-2-3-8-24-30-26(29)23(17-36-16-20-6-4-5-7-22(20)27(32)33)31(24)15-18-9-11-19(12-10-18)21-13-14-37-25(21)28(34)35/h4-7,9-14H,2-3,8,15-17H2,1H3,(H,32,33)(H,34,35)
InChIKeyWGMBKBDLTHWHSK-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 3-[4-[[2-butyl-5-[(2-carboxyphenyl)methoxymethyl]-4-chloroimidazol-1-yl]methyl]phenyl]furan-2-carboxylic acid?
The IUPAC name of 3-[4-[[2-butyl-5-[(2-carboxyphenyl)methoxymethyl]-4-chloroimidazol-1-yl]methyl]phenyl]furan-2-carboxylic acid (CID 19434502) is 3-[4-[[2-butyl-5-[(2-carboxyphenyl)methoxymethyl]-4-chloroimidazol-1-yl]methyl]phenyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[4-[[2-butyl-5-[(2-carboxyphenyl)methoxymethyl]-4-chloroimidazol-1-yl]methyl]phenyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[4-[[2-butyl-5-[(2-carboxyphenyl)methoxymethyl]-4-chloroimidazol-1-yl]methyl]phenyl]furan-2-carboxylic acid is CCCCc1nc(Cl)c(COCc2ccccc2C(=O)O)n1Cc1ccc(-c2ccoc2C(=O)O)cc1.
What is the InChIKey of 3-[4-[[2-butyl-5-[(2-carboxyphenyl)methoxymethyl]-4-chloroimidazol-1-yl]methyl]phenyl]furan-2-carboxylic acid?
The InChIKey is WGMBKBDLTHWHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O6/c1-2-3-8-24-30-26(29)23(17-36-16-20-6-4-5-7-22(20)27(32)33)31(24)15-18-9-11-19(12-10-18)21-13-14-37-25(21)28(34)35/h4-7,9-14H,2-3,8,15-17H2,1H3,(H,32,33)(H,34,35).
What are the key properties of 3-[4-[[2-butyl-5-[(2-carboxyphenyl)methoxymethyl]-4-chloroimidazol-1-yl]methyl]phenyl]furan-2-carboxylic acid?
3-[4-[[2-butyl-5-[(2-carboxyphenyl)methoxymethyl]-4-chloroimidazol-1-yl]methyl]phenyl]furan-2-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 3-[4-[[2-butyl-5-[(2-carboxyphenyl)methoxymethyl]-4-chloroimidazol-1-yl]methyl]phenyl]furan-2-carboxylic acid is sourced from PubChem (CID 19434502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).