1-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]cyclopropane-1-carboxylic acid

C16H18N2O3 — CID 117461852

IUPAC1-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)n1ccn(-c2cccc(C3(C(=O)O)CC3)c2)c1=O
InChIInChI=1S/C16H18N2O3/c1-11(2)17-8-9-18(15(17)21)13-5-3-4-12(10-13)16(6-7-16)14(19)20/h3-5,8-11H,6-7H2,1-2H3,(H,19,20)
InChIKeyQXQZSVKRMFBHQY-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.34
Rot. Bonds4

About 1-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]cyclopropane-1-carboxylic acid

1-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 117461852) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID117461852
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name1-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)n1ccn(-c2cccc(C3(C(=O)O)CC3)c2)c1=O
InChIInChI=1S/C16H18N2O3/c1-11(2)17-8-9-18(15(17)21)13-5-3-4-12(10-13)16(6-7-16)14(19)20/h3-5,8-11H,6-7H2,1-2H3,(H,19,20)
InChIKeyQXQZSVKRMFBHQY-UHFFFAOYSA-N
XLogP2.34
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]cyclopropane-1-carboxylic acid (CID 117461852) is 1-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]cyclopropane-1-carboxylic acid is CC(C)n1ccn(-c2cccc(C3(C(=O)O)CC3)c2)c1=O.
What is the InChIKey of 1-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is QXQZSVKRMFBHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11(2)17-8-9-18(15(17)21)13-5-3-4-12(10-13)16(6-7-16)14(19)20/h3-5,8-11H,6-7H2,1-2H3,(H,19,20).
What are the key properties of 1-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]cyclopropane-1-carboxylic acid?
1-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117461852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).