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

C16H19ClN2O2 — CID 15696755

IUPAC2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetic acid
SMILESCCCCc1ncc(CC(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C16H19ClN2O2/c1-2-3-8-15-18-10-13(9-16(20)21)19(15)11-12-6-4-5-7-14(12)17/h4-7,10H,2-3,8-9,11H2,1H3,(H,20,21)
InChIKeyIEZRFVYGWZLAFU-UHFFFAOYSA-N
MW306.79 g/mol
LogP3.55
Rot. Bonds7

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

2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetic acid (PubChem CID 15696755) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is 2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetic acid
PubChem CID15696755
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetic acid
SMILESCCCCc1ncc(CC(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C16H19ClN2O2/c1-2-3-8-15-18-10-13(9-16(20)21)19(15)11-12-6-4-5-7-14(12)17/h4-7,10H,2-3,8-9,11H2,1H3,(H,20,21)
InChIKeyIEZRFVYGWZLAFU-UHFFFAOYSA-N
XLogP3.55
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetic acid?
The IUPAC name of 2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetic acid (CID 15696755) is 2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetic acid is CCCCc1ncc(CC(=O)O)n1Cc1ccccc1Cl.
What is the InChIKey of 2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetic acid?
The InChIKey is IEZRFVYGWZLAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-2-3-8-15-18-10-13(9-16(20)21)19(15)11-12-6-4-5-7-14(12)17/h4-7,10H,2-3,8-9,11H2,1H3,(H,20,21).
What are the key properties of 2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetic acid?
2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetic acid has a molecular weight of 306.79 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetic acid is sourced from PubChem (CID 15696755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).