2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]imidazole-4-carboxylic acid

C17H19F3N2O3 — CID 175791254

IUPAC2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]imidazole-4-carboxylic acid
SMILESCCc1nc(C(=O)O)cn1-c1ccc(CC(C)C(F)(F)F)cc1OC
InChIInChI=1S/C17H19F3N2O3/c1-4-15-21-12(16(23)24)9-22(15)13-6-5-11(8-14(13)25-3)7-10(2)17(18,19)20/h5-6,8-10H,4,7H2,1-3H3,(H,23,24)
InChIKeyIWRPDMIYLBXZOY-UHFFFAOYSA-N
MW356.34 g/mol
LogP3.88
Rot. Bonds6

About 2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]imidazole-4-carboxylic acid

2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]imidazole-4-carboxylic acid (PubChem CID 175791254) has the molecular formula C17H19F3N2O3 and a molecular weight of 356.34 g/mol. Its IUPAC name is 2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]imidazole-4-carboxylic acid
PubChem CID175791254
Molecular FormulaC17H19F3N2O3
Molecular Weight356.34 g/mol
Exact Mass356.13
IUPAC Name2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]imidazole-4-carboxylic acid
SMILESCCc1nc(C(=O)O)cn1-c1ccc(CC(C)C(F)(F)F)cc1OC
InChIInChI=1S/C17H19F3N2O3/c1-4-15-21-12(16(23)24)9-22(15)13-6-5-11(8-14(13)25-3)7-10(2)17(18,19)20/h5-6,8-10H,4,7H2,1-3H3,(H,23,24)
InChIKeyIWRPDMIYLBXZOY-UHFFFAOYSA-N
XLogP3.88
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-1-[2-methoxy-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
CID 146286567
2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-5-methyl-N-[(4-methylcyclohexyl)methyl]imidazole-4-carboxamide
CID 153296409
ethyl 1-(4-bromo-2-methoxyphenyl)-2-(2-methylpropyl)imidazole-4-carboxylate
CID 146286758
carbon dioxide;4-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methylimidazole
CID 161311196
carbon dioxide;5-chloro-2,4-diethyl-1-[2-methoxy-4-(2-methylpropyl)phenyl]imidazole
CID 159612303
2-[1-(3,4-dimethoxyphenyl)propan-2-yl]-2-hydroxypentanoic acid
CID 83052448
(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323
ethyl 1-[3-(difluoromethoxy)-5-[(2R)-3,3,3-trifluoro-2-methylpropyl]-2-pyridinyl]-2-ethyl-5-methylimidazole-4-carboxylate
CID 146286644
2-methoxy-5-(1,1,1-trifluoropropan-2-yloxymethyl)benzoic acid
CID 66277064
2-[3-(3-ethyl-1,2,4-triazol-4-yl)-4-methoxyphenyl]acetic acid
CID 82514233
4-ethyl-2-methoxybenzoic acid
CID 18687349

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]imidazole-4-carboxylic acid?
The IUPAC name of 2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]imidazole-4-carboxylic acid (CID 175791254) is 2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]imidazole-4-carboxylic acid?
The canonical SMILES for 2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]imidazole-4-carboxylic acid is CCc1nc(C(=O)O)cn1-c1ccc(CC(C)C(F)(F)F)cc1OC.
What is the InChIKey of 2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]imidazole-4-carboxylic acid?
The InChIKey is IWRPDMIYLBXZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O3/c1-4-15-21-12(16(23)24)9-22(15)13-6-5-11(8-14(13)25-3)7-10(2)17(18,19)20/h5-6,8-10H,4,7H2,1-3H3,(H,23,24).
What are the key properties of 2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]imidazole-4-carboxylic acid?
2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]imidazole-4-carboxylic acid has a molecular weight of 356.34 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 175791254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).