4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-3-methoxybenzoic acid

C13H12F2N2O4 — CID 43244336

IUPAC4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1OCc1nccn1C(F)F
InChIInChI=1S/C13H12F2N2O4/c1-20-10-6-8(12(18)19)2-3-9(10)21-7-11-16-4-5-17(11)13(14)15/h2-6,13H,7H2,1H3,(H,18,19)
InChIKeyANTIPFGWFKODBS-UHFFFAOYSA-N
MW298.25 g/mol
LogP2.56
Rot. Bonds6

About 4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-3-methoxybenzoic acid

4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-3-methoxybenzoic acid (PubChem CID 43244336) has the molecular formula C13H12F2N2O4 and a molecular weight of 298.25 g/mol. Its IUPAC name is 4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-3-methoxybenzoic acid
PubChem CID43244336
Molecular FormulaC13H12F2N2O4
Molecular Weight298.25 g/mol
Exact Mass298.08
IUPAC Name4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1OCc1nccn1C(F)F
InChIInChI=1S/C13H12F2N2O4/c1-20-10-6-8(12(18)19)2-3-9(10)21-7-11-16-4-5-17(11)13(14)15/h2-6,13H,7H2,1H3,(H,18,19)
InChIKeyANTIPFGWFKODBS-UHFFFAOYSA-N
XLogP2.56
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]benzoic acid
CID 61317924
1-[3-chloro-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]phenyl]ethanone
CID 91636213
[2-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-5-methoxyphenyl]methanol
CID 43267887
(1S)-1-[5-chloro-2-[[1-(difluoromethyl)imidazol-2-yl]methoxy]phenyl]ethanol
CID 63364536
1-[5-chloro-2-[[1-(difluoromethyl)imidazol-2-yl]methoxy]phenyl]ethanol
CID 62072724
2-chloro-6-[[1-(difluoromethyl)imidazol-2-yl]methoxy]benzoic acid
CID 114320362
3-methoxy-4-[(3-propan-2-ylimidazol-4-yl)methoxy]benzoic acid
CID 66154401
4-(hydroxymethoxy)-3-methoxybenzoic acid
CID 142628335
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
3,4-dimethoxybenzoic acid;methanol
CID 144580050
3-methoxy-4-(1,2-oxazol-3-ylmethoxy)benzoic acid
CID 117053432

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-3-methoxybenzoic acid?
The IUPAC name of 4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-3-methoxybenzoic acid (CID 43244336) is 4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1OCc1nccn1C(F)F.
What is the InChIKey of 4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-3-methoxybenzoic acid?
The InChIKey is ANTIPFGWFKODBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O4/c1-20-10-6-8(12(18)19)2-3-9(10)21-7-11-16-4-5-17(11)13(14)15/h2-6,13H,7H2,1H3,(H,18,19).
What are the key properties of 4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-3-methoxybenzoic acid?
4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-3-methoxybenzoic acid has a molecular weight of 298.25 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-3-methoxybenzoic acid is sourced from PubChem (CID 43244336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).