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

C27H23F2N2O3- — CID 18324388

IUPAC2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]benzoate
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)/p-1
InChIKeyUYMNMTUKLZZEED-UHFFFAOYSA-M
MW461.49 g/mol
LogP4.21
Rot. Bonds9

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

2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]benzoate (PubChem CID 18324388) has the molecular formula C27H23F2N2O3- and a molecular weight of 461.49 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]benzoate.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]benzoate
PubChem CID18324388
Molecular FormulaC27H23F2N2O3-
Molecular Weight461.49 g/mol
Exact Mass461.17
IUPAC Name2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]benzoate
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)/p-1
InChIKeyUYMNMTUKLZZEED-UHFFFAOYSA-M
XLogP4.21
TPSA67.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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]benzoate?
The IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]benzoate (CID 18324388) is 2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]benzoate.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]benzoate?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]benzoate 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]benzoate?
The InChIKey is UYMNMTUKLZZEED-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]benzoate?
2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]benzoate has a molecular weight of 461.49 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 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]benzoate is sourced from PubChem (CID 18324388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).