2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetic acid

C16H18Cl2N2O2 — CID 3082918

IUPAC2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetic acid
SMILESCCCCc1nc(Cl)c(CC(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C16H18Cl2N2O2/c1-2-3-8-14-19-16(18)13(9-15(21)22)20(14)10-11-6-4-5-7-12(11)17/h4-7H,2-3,8-10H2,1H3,(H,21,22)
InChIKeyPQRKWOSQTRDIPE-UHFFFAOYSA-N
MW341.24 g/mol
LogP4.21
Rot. Bonds7

About 2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetic acid

2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetic acid (PubChem CID 3082918) has the molecular formula C16H18Cl2N2O2 and a molecular weight of 341.24 g/mol. Its IUPAC name is 2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetic acid
PubChem CID3082918
Molecular FormulaC16H18Cl2N2O2
Molecular Weight341.24 g/mol
Exact Mass340.07
IUPAC Name2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetic acid
SMILESCCCCc1nc(Cl)c(CC(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C16H18Cl2N2O2/c1-2-3-8-14-19-16(18)13(9-15(21)22)20(14)10-11-6-4-5-7-12(11)17/h4-7H,2-3,8-10H2,1H3,(H,21,22)
InChIKeyPQRKWOSQTRDIPE-UHFFFAOYSA-N
XLogP4.21
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.24
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetic acid?
The IUPAC name of 2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetic acid (CID 3082918) is 2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetic acid is CCCCc1nc(Cl)c(CC(=O)O)n1Cc1ccccc1Cl.
What is the InChIKey of 2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetic acid?
The InChIKey is PQRKWOSQTRDIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2O2/c1-2-3-8-14-19-16(18)13(9-15(21)22)20(14)10-11-6-4-5-7-12(11)17/h4-7H,2-3,8-10H2,1H3,(H,21,22).
What are the key properties of 2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetic acid?
2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetic acid has a molecular weight of 341.24 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetic acid is sourced from PubChem (CID 3082918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).