3-methoxy-4-[(3-propan-2-ylimidazol-4-yl)methoxy]benzoic acid

C15H18N2O4 — CID 66154401

IUPAC3-methoxy-4-[(3-propan-2-ylimidazol-4-yl)methoxy]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1OCc1cncn1C(C)C
InChIInChI=1S/C15H18N2O4/c1-10(2)17-9-16-7-12(17)8-21-13-5-4-11(15(18)19)6-14(13)20-3/h4-7,9-10H,8H2,1-3H3,(H,18,19)
InChIKeyQGRNTUJTKMRKBN-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.75
Rot. Bonds6

About 3-methoxy-4-[(3-propan-2-ylimidazol-4-yl)methoxy]benzoic acid

3-methoxy-4-[(3-propan-2-ylimidazol-4-yl)methoxy]benzoic acid (PubChem CID 66154401) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-methoxy-4-[(3-propan-2-ylimidazol-4-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[(3-propan-2-ylimidazol-4-yl)methoxy]benzoic acid
PubChem CID66154401
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name3-methoxy-4-[(3-propan-2-ylimidazol-4-yl)methoxy]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1OCc1cncn1C(C)C
InChIInChI=1S/C15H18N2O4/c1-10(2)17-9-16-7-12(17)8-21-13-5-4-11(15(18)19)6-14(13)20-3/h4-7,9-10H,8H2,1-3H3,(H,18,19)
InChIKeyQGRNTUJTKMRKBN-UHFFFAOYSA-N
XLogP2.75
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-ethylimidazol-4-yl)methoxy]-3-methoxybenzoic acid
CID 66155090
4-methoxy-2-[(3-propan-2-ylimidazol-4-yl)methoxy]benzoic acid
CID 66154595
5-chloro-2-[(3-propan-2-ylimidazol-4-yl)methoxy]benzoic acid
CID 66154784
3-ethoxy-4-[(3-ethylimidazol-4-yl)methoxy]benzoic acid
CID 66152798
1-[4-[(3-ethylimidazol-4-yl)methoxy]-3-methoxyphenyl]ethanone
CID 66152416
1-[4-methyl-2-[(3-propan-2-ylimidazol-4-yl)methoxy]phenyl]ethanol
CID 66152313
(1R)-1-[4-fluoro-2-[(3-propan-2-ylimidazol-4-yl)methoxy]phenyl]ethanol
CID 79027030
4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-3-methoxybenzoic acid
CID 43244336
2-methyl-3-[(3-propan-2-ylimidazol-4-yl)methoxy]phenol
CID 66154225
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
4-(hydroxymethoxy)-3-methoxybenzoic acid
CID 142628335

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(3-propan-2-ylimidazol-4-yl)methoxy]benzoic acid?
The IUPAC name of 3-methoxy-4-[(3-propan-2-ylimidazol-4-yl)methoxy]benzoic acid (CID 66154401) is 3-methoxy-4-[(3-propan-2-ylimidazol-4-yl)methoxy]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[(3-propan-2-ylimidazol-4-yl)methoxy]benzoic acid?
The canonical SMILES for 3-methoxy-4-[(3-propan-2-ylimidazol-4-yl)methoxy]benzoic acid is COc1cc(C(=O)O)ccc1OCc1cncn1C(C)C.
What is the InChIKey of 3-methoxy-4-[(3-propan-2-ylimidazol-4-yl)methoxy]benzoic acid?
The InChIKey is QGRNTUJTKMRKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-10(2)17-9-16-7-12(17)8-21-13-5-4-11(15(18)19)6-14(13)20-3/h4-7,9-10H,8H2,1-3H3,(H,18,19).
What are the key properties of 3-methoxy-4-[(3-propan-2-ylimidazol-4-yl)methoxy]benzoic acid?
3-methoxy-4-[(3-propan-2-ylimidazol-4-yl)methoxy]benzoic acid has a molecular weight of 290.32 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(3-propan-2-ylimidazol-4-yl)methoxy]benzoic acid is sourced from PubChem (CID 66154401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).