4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3,5-difluorobenzoic acid

C12H9ClF2N2O3 — CID 79888562

IUPAC4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3,5-difluorobenzoic acid
SMILESCn1c(Cl)cnc1COc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C12H9ClF2N2O3/c1-17-9(13)4-16-10(17)5-20-11-7(14)2-6(12(18)19)3-8(11)15/h2-4H,5H2,1H3,(H,18,19)
InChIKeyXWVKCDVLAPCXPZ-UHFFFAOYSA-N
MW302.66 g/mol
LogP2.63
Rot. Bonds4

About 4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3,5-difluorobenzoic acid

4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3,5-difluorobenzoic acid (PubChem CID 79888562) has the molecular formula C12H9ClF2N2O3 and a molecular weight of 302.66 g/mol. Its IUPAC name is 4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3,5-difluorobenzoic acid
PubChem CID79888562
Molecular FormulaC12H9ClF2N2O3
Molecular Weight302.66 g/mol
Exact Mass302.03
IUPAC Name4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3,5-difluorobenzoic acid
SMILESCn1c(Cl)cnc1COc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C12H9ClF2N2O3/c1-17-9(13)4-16-10(17)5-20-11-7(14)2-6(12(18)19)3-8(11)15/h2-4H,5H2,1H3,(H,18,19)
InChIKeyXWVKCDVLAPCXPZ-UHFFFAOYSA-N
XLogP2.63
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.66
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Dazoxiben
CID 53001
Dazoxiben Hydrochloride
CID 53000
1-(1H-Imidazol-1-yl)-3-phenoxypropan-2-yl 4-methoxybenzoate
CID 2827372
[4-(2-Imidazol-1-yl-ethoxy)-phenyl]-acetic acid
CID 13569193
3-(2-Imidazol-1-yl-ethoxy)-benzoic acid
CID 13569194
4-(3-Imidazol-1-yl-propoxy)-benzoic acid
CID 13750120
4-[(1-methyl-1H-imidazol-2-yl)methoxy]benzaldehyde
CID 820979
1-[3-(4-Ethoxycarbonylphenoxy)propyl]imidazole
CID 13569181
Benzoic acid, 4-methoxy-, 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl ester
CID 51194386
2H-1-Benzopyran-6-carboxylic acid, 3-(1H-imidazol-1-ylmethyl)-
CID 3075978
2H-1-Benzopyran-6-carboxylic acid, 3-(1H-imidazol-1-yl)-
CID 13287817
2-(2-Methyl-5-nitroimidazol-1-yl)ethyl 4-butoxybenzoate
CID 137634333

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3,5-difluorobenzoic acid (CID 79888562) is 4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3,5-difluorobenzoic acid is Cn1c(Cl)cnc1COc1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3,5-difluorobenzoic acid?
The InChIKey is XWVKCDVLAPCXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF2N2O3/c1-17-9(13)4-16-10(17)5-20-11-7(14)2-6(12(18)19)3-8(11)15/h2-4H,5H2,1H3,(H,18,19).
What are the key properties of 4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3,5-difluorobenzoic acid?
4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3,5-difluorobenzoic acid has a molecular weight of 302.66 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3,5-difluorobenzoic acid is sourced from PubChem (CID 79888562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).