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

C21H23ClN2O4 — CID 11741867

IUPACmethyl 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]furan-2-carboxylate
SMILESCCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccoc2C(=O)OC)cc1
InChIInChI=1S/C21H23ClN2O4/c1-3-4-5-18-23-20(22)17(13-25)24(18)12-14-6-8-15(9-7-14)16-10-11-28-19(16)21(26)27-2/h6-11,25H,3-5,12-13H2,1-2H3
InChIKeyNNWLPYNTKYKZPF-UHFFFAOYSA-N
MW402.88 g/mol
LogP4.47
Rot. Bonds8

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

methyl 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]furan-2-carboxylate (PubChem CID 11741867) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is methyl 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]furan-2-carboxylate
PubChem CID11741867
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Namemethyl 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]furan-2-carboxylate
SMILESCCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccoc2C(=O)OC)cc1
InChIInChI=1S/C21H23ClN2O4/c1-3-4-5-18-23-20(22)17(13-25)24(18)12-14-6-8-15(9-7-14)16-10-11-28-19(16)21(26)27-2/h6-11,25H,3-5,12-13H2,1-2H3
InChIKeyNNWLPYNTKYKZPF-UHFFFAOYSA-N
XLogP4.47
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]furan-2-carboxylate (CID 11741867) is methyl 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]furan-2-carboxylate is CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccoc2C(=O)OC)cc1.
What is the InChIKey of methyl 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]furan-2-carboxylate?
The InChIKey is NNWLPYNTKYKZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-3-4-5-18-23-20(22)17(13-25)24(18)12-14-6-8-15(9-7-14)16-10-11-28-19(16)21(26)27-2/h6-11,25H,3-5,12-13H2,1-2H3.
What are the key properties of methyl 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]furan-2-carboxylate?
methyl 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]furan-2-carboxylate has a molecular weight of 402.88 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]furan-2-carboxylate is sourced from PubChem (CID 11741867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).