2-[[1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methylidene]-3,3-dimethylbutanoic acid

C18H22N2O3 — CID 175183750

IUPAC2-[[1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methylidene]-3,3-dimethylbutanoic acid
SMILESCOc1ccc(Cn2cnc(C=C(C(=O)O)C(C)(C)C)c2)cc1
InChIInChI=1S/C18H22N2O3/c1-18(2,3)16(17(21)22)9-14-11-20(12-19-14)10-13-5-7-15(23-4)8-6-13/h5-9,11-12H,10H2,1-4H3,(H,21,22)
InChIKeyODEVVIUINVXKID-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.45
Rot. Bonds5

About 2-[[1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methylidene]-3,3-dimethylbutanoic acid

2-[[1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methylidene]-3,3-dimethylbutanoic acid (PubChem CID 175183750) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[[1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methylidene]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methylidene]-3,3-dimethylbutanoic acid
PubChem CID175183750
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name2-[[1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methylidene]-3,3-dimethylbutanoic acid
SMILESCOc1ccc(Cn2cnc(C=C(C(=O)O)C(C)(C)C)c2)cc1
InChIInChI=1S/C18H22N2O3/c1-18(2,3)16(17(21)22)9-14-11-20(12-19-14)10-13-5-7-15(23-4)8-6-13/h5-9,11-12H,10H2,1-4H3,(H,21,22)
InChIKeyODEVVIUINVXKID-UHFFFAOYSA-N
XLogP3.45
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;1-[(4-methoxyphenyl)methyl]-4-methylimidazole
CID 144619919
1-[1-[(4-methoxyphenyl)methyl]imidazol-4-yl]-N-methylmethanamine
CID 83894862
[(E)-3-(1-benzylimidazol-4-yl)prop-2-enyl] tert-butyl carbonate
CID 11990194
1-[1-[(4-methoxyphenyl)methyl]imidazol-4-yl]propan-2-amine
CID 106721079
1-(1-ethylimidazol-4-yl)-3-(4-methoxyphenyl)propan-1-one
CID 114272870
N-[[1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methyl]propan-2-amine
CID 106719431
(E)-2-fluoro-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]prop-2-enoic acid
CID 139773562
N-[[1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methyl]cyclopropanamine
CID 106719791
2-methoxy-N-[[1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methyl]ethanamine
CID 106720459
1-[(3-bromo-4-methoxyphenyl)methyl]imidazole-4-carbaldehyde
CID 106716779
2-[[3-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-4-yl]methylidene]hexanoic acid
CID 68551879
[(E)-3-(1-benzylimidazol-4-yl)prop-2-enyl] prop-2-ynoate
CID 53360015

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methylidene]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[[1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methylidene]-3,3-dimethylbutanoic acid (CID 175183750) is 2-[[1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methylidene]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methylidene]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methylidene]-3,3-dimethylbutanoic acid is COc1ccc(Cn2cnc(C=C(C(=O)O)C(C)(C)C)c2)cc1.
What is the InChIKey of 2-[[1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methylidene]-3,3-dimethylbutanoic acid?
The InChIKey is ODEVVIUINVXKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-18(2,3)16(17(21)22)9-14-11-20(12-19-14)10-13-5-7-15(23-4)8-6-13/h5-9,11-12H,10H2,1-4H3,(H,21,22).
What are the key properties of 2-[[1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methylidene]-3,3-dimethylbutanoic acid?
2-[[1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methylidene]-3,3-dimethylbutanoic acid has a molecular weight of 314.39 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methylidene]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 175183750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).