3-cyclobutyl-5-[2-(2-methoxyethyl)-1H-imidazol-5-yl]-2-methylbenzoic acid

C18H22N2O3 — CID 175864210

IUPAC3-cyclobutyl-5-[2-(2-methoxyethyl)-1H-imidazol-5-yl]-2-methylbenzoic acid
SMILESCOCCc1ncc(-c2cc(C(=O)O)c(C)c(C3CCC3)c2)[nH]1
InChIInChI=1S/C18H22N2O3/c1-11-14(12-4-3-5-12)8-13(9-15(11)18(21)22)16-10-19-17(20-16)6-7-23-2/h8-10,12H,3-7H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyPUOYPAXQEJPSIK-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.54
Rot. Bonds6

About 3-cyclobutyl-5-[2-(2-methoxyethyl)-1H-imidazol-5-yl]-2-methylbenzoic acid

3-cyclobutyl-5-[2-(2-methoxyethyl)-1H-imidazol-5-yl]-2-methylbenzoic acid (PubChem CID 175864210) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-cyclobutyl-5-[2-(2-methoxyethyl)-1H-imidazol-5-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-cyclobutyl-5-[2-(2-methoxyethyl)-1H-imidazol-5-yl]-2-methylbenzoic acid
PubChem CID175864210
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name3-cyclobutyl-5-[2-(2-methoxyethyl)-1H-imidazol-5-yl]-2-methylbenzoic acid
SMILESCOCCc1ncc(-c2cc(C(=O)O)c(C)c(C3CCC3)c2)[nH]1
InChIInChI=1S/C18H22N2O3/c1-11-14(12-4-3-5-12)8-13(9-15(11)18(21)22)16-10-19-17(20-16)6-7-23-2/h8-10,12H,3-7H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyPUOYPAXQEJPSIK-UHFFFAOYSA-N
XLogP3.54
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

CID 25025654
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CID 46845425
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CID 59345567
CID 59345567
CID 25025858
CID 25025858
CID 46881416
CID 46881416
CID 46881471
CID 46881471
CID 46881472
CID 46881472
CID 46881507
CID 46881507
CID 46881560
CID 46881560
CID 46881561
CID 46881561
CID 46881601
CID 46881601
CID 46881602
CID 46881602

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-5-[2-(2-methoxyethyl)-1H-imidazol-5-yl]-2-methylbenzoic acid?
The IUPAC name of 3-cyclobutyl-5-[2-(2-methoxyethyl)-1H-imidazol-5-yl]-2-methylbenzoic acid (CID 175864210) is 3-cyclobutyl-5-[2-(2-methoxyethyl)-1H-imidazol-5-yl]-2-methylbenzoic acid.
What is the SMILES notation for 3-cyclobutyl-5-[2-(2-methoxyethyl)-1H-imidazol-5-yl]-2-methylbenzoic acid?
The canonical SMILES for 3-cyclobutyl-5-[2-(2-methoxyethyl)-1H-imidazol-5-yl]-2-methylbenzoic acid is COCCc1ncc(-c2cc(C(=O)O)c(C)c(C3CCC3)c2)[nH]1.
What is the InChIKey of 3-cyclobutyl-5-[2-(2-methoxyethyl)-1H-imidazol-5-yl]-2-methylbenzoic acid?
The InChIKey is PUOYPAXQEJPSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-11-14(12-4-3-5-12)8-13(9-15(11)18(21)22)16-10-19-17(20-16)6-7-23-2/h8-10,12H,3-7H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 3-cyclobutyl-5-[2-(2-methoxyethyl)-1H-imidazol-5-yl]-2-methylbenzoic acid?
3-cyclobutyl-5-[2-(2-methoxyethyl)-1H-imidazol-5-yl]-2-methylbenzoic acid has a molecular weight of 314.39 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-5-[2-(2-methoxyethyl)-1H-imidazol-5-yl]-2-methylbenzoic acid is sourced from PubChem (CID 175864210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).