2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoic acid

C23H21N3O3 — CID 22241339

IUPAC2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoic acid
SMILESCc1cccc(C(Cc2ccc3ccccc3n2)OCc2cnc[nH]2)c1C(=O)O
InChIInChI=1S/C23H21N3O3/c1-15-5-4-7-19(22(15)23(27)28)21(29-13-18-12-24-14-25-18)11-17-10-9-16-6-2-3-8-20(16)26-17/h2-10,12,14,21H,11,13H2,1H3,(H,24,25)(H,27,28)
InChIKeyZHDLFJPFKUFANX-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.47
Rot. Bonds7

About 2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoic acid

2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoic acid (PubChem CID 22241339) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoic acid.

Molecular Properties

Compound Name2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoic acid
PubChem CID22241339
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoic acid
SMILESCc1cccc(C(Cc2ccc3ccccc3n2)OCc2cnc[nH]2)c1C(=O)O
InChIInChI=1S/C23H21N3O3/c1-15-5-4-7-19(22(15)23(27)28)21(29-13-18-12-24-14-25-18)11-17-10-9-16-6-2-3-8-20(16)26-17/h2-10,12,14,21H,11,13H2,1H3,(H,24,25)(H,27,28)
InChIKeyZHDLFJPFKUFANX-UHFFFAOYSA-N
XLogP4.47
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoic acid?
The IUPAC name of 2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoic acid (CID 22241339) is 2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoic acid.
What is the SMILES notation for 2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoic acid?
The canonical SMILES for 2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoic acid is Cc1cccc(C(Cc2ccc3ccccc3n2)OCc2cnc[nH]2)c1C(=O)O.
What is the InChIKey of 2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoic acid?
The InChIKey is ZHDLFJPFKUFANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-15-5-4-7-19(22(15)23(27)28)21(29-13-18-12-24-14-25-18)11-17-10-9-16-6-2-3-8-20(16)26-17/h2-10,12,14,21H,11,13H2,1H3,(H,24,25)(H,27,28).
What are the key properties of 2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoic acid?
2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoic acid has a molecular weight of 387.44 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoic acid is sourced from PubChem (CID 22241339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).