2-[2-(5-bromo-2-cyclohexyl-4-ethoxycarbonylimidazol-1-yl)-4-chloro-3-fluorophenyl]acetic acid

C20H21BrClFN2O4 — CID 67032052

IUPAC2-[2-(5-bromo-2-cyclohexyl-4-ethoxycarbonylimidazol-1-yl)-4-chloro-3-fluorophenyl]acetic acid
SMILESCCOC(=O)c1nc(C2CCCCC2)n(-c2c(CC(=O)O)ccc(Cl)c2F)c1Br
InChIInChI=1S/C20H21BrClFN2O4/c1-2-29-20(28)16-18(21)25(19(24-16)11-6-4-3-5-7-11)17-12(10-14(26)27)8-9-13(22)15(17)23/h8-9,11H,2-7,10H2,1H3,(H,26,27)
InChIKeyQSPQODCQBROZIP-UHFFFAOYSA-N
MW487.75 g/mol
LogP5.28
Rot. Bonds6

About 2-[2-(5-bromo-2-cyclohexyl-4-ethoxycarbonylimidazol-1-yl)-4-chloro-3-fluorophenyl]acetic acid

2-[2-(5-bromo-2-cyclohexyl-4-ethoxycarbonylimidazol-1-yl)-4-chloro-3-fluorophenyl]acetic acid (PubChem CID 67032052) has the molecular formula C20H21BrClFN2O4 and a molecular weight of 487.75 g/mol. Its IUPAC name is 2-[2-(5-bromo-2-cyclohexyl-4-ethoxycarbonylimidazol-1-yl)-4-chloro-3-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(5-bromo-2-cyclohexyl-4-ethoxycarbonylimidazol-1-yl)-4-chloro-3-fluorophenyl]acetic acid
PubChem CID67032052
Molecular FormulaC20H21BrClFN2O4
Molecular Weight487.75 g/mol
Exact Mass486.04
IUPAC Name2-[2-(5-bromo-2-cyclohexyl-4-ethoxycarbonylimidazol-1-yl)-4-chloro-3-fluorophenyl]acetic acid
SMILESCCOC(=O)c1nc(C2CCCCC2)n(-c2c(CC(=O)O)ccc(Cl)c2F)c1Br
InChIInChI=1S/C20H21BrClFN2O4/c1-2-29-20(28)16-18(21)25(19(24-16)11-6-4-3-5-7-11)17-12(10-14(26)27)8-9-13(22)15(17)23/h8-9,11H,2-7,10H2,1H3,(H,26,27)
InChIKeyQSPQODCQBROZIP-UHFFFAOYSA-N
XLogP5.28
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.75
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-2-cyclohexyl-4-ethoxycarbonylimidazol-1-yl)-4-chloro-3-fluorophenyl]acetic acid?
The IUPAC name of 2-[2-(5-bromo-2-cyclohexyl-4-ethoxycarbonylimidazol-1-yl)-4-chloro-3-fluorophenyl]acetic acid (CID 67032052) is 2-[2-(5-bromo-2-cyclohexyl-4-ethoxycarbonylimidazol-1-yl)-4-chloro-3-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[2-(5-bromo-2-cyclohexyl-4-ethoxycarbonylimidazol-1-yl)-4-chloro-3-fluorophenyl]acetic acid?
The canonical SMILES for 2-[2-(5-bromo-2-cyclohexyl-4-ethoxycarbonylimidazol-1-yl)-4-chloro-3-fluorophenyl]acetic acid is CCOC(=O)c1nc(C2CCCCC2)n(-c2c(CC(=O)O)ccc(Cl)c2F)c1Br.
What is the InChIKey of 2-[2-(5-bromo-2-cyclohexyl-4-ethoxycarbonylimidazol-1-yl)-4-chloro-3-fluorophenyl]acetic acid?
The InChIKey is QSPQODCQBROZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClFN2O4/c1-2-29-20(28)16-18(21)25(19(24-16)11-6-4-3-5-7-11)17-12(10-14(26)27)8-9-13(22)15(17)23/h8-9,11H,2-7,10H2,1H3,(H,26,27).
What are the key properties of 2-[2-(5-bromo-2-cyclohexyl-4-ethoxycarbonylimidazol-1-yl)-4-chloro-3-fluorophenyl]acetic acid?
2-[2-(5-bromo-2-cyclohexyl-4-ethoxycarbonylimidazol-1-yl)-4-chloro-3-fluorophenyl]acetic acid has a molecular weight of 487.75 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-2-cyclohexyl-4-ethoxycarbonylimidazol-1-yl)-4-chloro-3-fluorophenyl]acetic acid is sourced from PubChem (CID 67032052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).