2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]benzoic acid

C27H24F2N2O3 — CID 18324384

IUPAC2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]benzoic acid
SMILESCn1cncc1CC(Oc1ccc(CCc2ccc(F)cc2)c(C(=O)O)c1)c1ccc(F)cc1
InChIInChI=1S/C27H24F2N2O3/c1-31-17-30-16-23(31)14-26(20-6-11-22(29)12-7-20)34-24-13-8-19(25(15-24)27(32)33)5-2-18-3-9-21(28)10-4-18/h3-4,6-13,15-17,26H,2,5,14H2,1H3,(H,32,33)
InChIKeyUYMNMTUKLZZEED-UHFFFAOYSA-N
MW462.50 g/mol
LogP5.54
Rot. Bonds9

About 2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]benzoic acid

2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]benzoic acid (PubChem CID 18324384) has the molecular formula C27H24F2N2O3 and a molecular weight of 462.50 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]benzoic acid
PubChem CID18324384
Molecular FormulaC27H24F2N2O3
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]benzoic acid
SMILESCn1cncc1CC(Oc1ccc(CCc2ccc(F)cc2)c(C(=O)O)c1)c1ccc(F)cc1
InChIInChI=1S/C27H24F2N2O3/c1-31-17-30-16-23(31)14-26(20-6-11-22(29)12-7-20)34-24-13-8-19(25(15-24)27(32)33)5-2-18-3-9-21(28)10-4-18/h3-4,6-13,15-17,26H,2,5,14H2,1H3,(H,32,33)
InChIKeyUYMNMTUKLZZEED-UHFFFAOYSA-N
XLogP5.54
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]benzoic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]benzoic acid (CID 18324384) is 2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]benzoic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]benzoic acid is Cn1cncc1CC(Oc1ccc(CCc2ccc(F)cc2)c(C(=O)O)c1)c1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]benzoic acid?
The InChIKey is UYMNMTUKLZZEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2O3/c1-31-17-30-16-23(31)14-26(20-6-11-22(29)12-7-20)34-24-13-8-19(25(15-24)27(32)33)5-2-18-3-9-21(28)10-4-18/h3-4,6-13,15-17,26H,2,5,14H2,1H3,(H,32,33).
What are the key properties of 2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]benzoic acid?
2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]benzoic acid has a molecular weight of 462.50 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]benzoic acid is sourced from PubChem (CID 18324384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).