2-methyl-6-[[3-(quinolin-2-ylmethyl)imidazol-4-yl]methoxymethyl]benzoic acid

C23H21N3O3 — CID 21014301

IUPAC2-methyl-6-[[3-(quinolin-2-ylmethyl)imidazol-4-yl]methoxymethyl]benzoic acid
SMILESCc1cccc(COCc2cncn2Cc2ccc3ccccc3n2)c1C(=O)O
InChIInChI=1S/C23H21N3O3/c1-16-5-4-7-18(22(16)23(27)28)13-29-14-20-11-24-15-26(20)12-19-10-9-17-6-2-3-8-21(17)25-19/h2-11,15H,12-14H2,1H3,(H,27,28)
InChIKeyBWMHNQSGBXTCSP-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.20
Rot. Bonds7

About 2-methyl-6-[[3-(quinolin-2-ylmethyl)imidazol-4-yl]methoxymethyl]benzoic acid

2-methyl-6-[[3-(quinolin-2-ylmethyl)imidazol-4-yl]methoxymethyl]benzoic acid (PubChem CID 21014301) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-methyl-6-[[3-(quinolin-2-ylmethyl)imidazol-4-yl]methoxymethyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-6-[[3-(quinolin-2-ylmethyl)imidazol-4-yl]methoxymethyl]benzoic acid
PubChem CID21014301
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name2-methyl-6-[[3-(quinolin-2-ylmethyl)imidazol-4-yl]methoxymethyl]benzoic acid
SMILESCc1cccc(COCc2cncn2Cc2ccc3ccccc3n2)c1C(=O)O
InChIInChI=1S/C23H21N3O3/c1-16-5-4-7-18(22(16)23(27)28)13-29-14-20-11-24-15-26(20)12-19-10-9-17-6-2-3-8-21(17)25-19/h2-11,15H,12-14H2,1H3,(H,27,28)
InChIKeyBWMHNQSGBXTCSP-UHFFFAOYSA-N
XLogP4.20
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoate;2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoic acid
CID 157213046
2-methyl-6-[2-[5-(quinolin-2-ylmethoxy)pentoxy]ethyl]benzoic acid
CID 174451431
methyl 2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoate
CID 18008059
2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]sulfonylmethyl]benzoic acid
CID 22241421
2-methyl-6-[[3-[[methyl(quinolin-2-yl)amino]methyl]phenoxy]methyl]benzoic acid
CID 22241263
2-[[3-[(2-chlorophenyl)methoxy]phenoxy]methyl]-6-methylbenzoic acid;2-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]-6-methylbenzoic acid;methane;2-methyl-6-[[3-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]phenoxy]methyl]benzoic acid;2-methyl-6-[[3-[(3-methylquinoxalin-2-yl)methoxy]phenoxy]methyl]benzoic acid;2-methyl-6-[[3-(naphthalen-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-methyl-6-[[3-[(5-phenyl-2-pyridinyl)methoxy]phenoxy]methyl]benzoic acid;2-[2-methyl-6-[[3-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenoxy]methyl]phenoxy]acetic acid;2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]sulfonylmethyl]benzoic acid;2-methyl-6-[[1-(quinolin-2-ylmethyl)imidazol-4-yl]methoxymethyl]benzoic acid;2-methyl-6-[[3-(quinolin-2-ylmethyl)imidazol-4-yl]methoxymethyl]benzoic acid
CID 159342416
2-(3-hydroxypropoxymethyl)-6-methylbenzoic acid
CID 68592642
2-oxo-1-(quinolin-2-ylmethyl)pyridine-4-carboxylic acid
CID 82898259
2-[[5-(oxiran-2-yl)imidazol-1-yl]methyl]quinoline
CID 142042338
2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
CID 22616027
2-quinolin-2-ylacetic acid;hydrate
CID 141421012
2-methyl-6-[[3-[(3-methylnaphthalen-2-yl)methoxy]phenoxy]methyl]benzoic acid
CID 22241388

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[3-(quinolin-2-ylmethyl)imidazol-4-yl]methoxymethyl]benzoic acid?
The IUPAC name of 2-methyl-6-[[3-(quinolin-2-ylmethyl)imidazol-4-yl]methoxymethyl]benzoic acid (CID 21014301) is 2-methyl-6-[[3-(quinolin-2-ylmethyl)imidazol-4-yl]methoxymethyl]benzoic acid.
What is the SMILES notation for 2-methyl-6-[[3-(quinolin-2-ylmethyl)imidazol-4-yl]methoxymethyl]benzoic acid?
The canonical SMILES for 2-methyl-6-[[3-(quinolin-2-ylmethyl)imidazol-4-yl]methoxymethyl]benzoic acid is Cc1cccc(COCc2cncn2Cc2ccc3ccccc3n2)c1C(=O)O.
What is the InChIKey of 2-methyl-6-[[3-(quinolin-2-ylmethyl)imidazol-4-yl]methoxymethyl]benzoic acid?
The InChIKey is BWMHNQSGBXTCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-16-5-4-7-18(22(16)23(27)28)13-29-14-20-11-24-15-26(20)12-19-10-9-17-6-2-3-8-21(17)25-19/h2-11,15H,12-14H2,1H3,(H,27,28).
What are the key properties of 2-methyl-6-[[3-(quinolin-2-ylmethyl)imidazol-4-yl]methoxymethyl]benzoic acid?
2-methyl-6-[[3-(quinolin-2-ylmethyl)imidazol-4-yl]methoxymethyl]benzoic acid has a molecular weight of 387.44 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[[3-(quinolin-2-ylmethyl)imidazol-4-yl]methoxymethyl]benzoic acid is sourced from PubChem (CID 21014301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).