(2R)-2-[2-[1-[3-(3,5-difluorophenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylic acid

C25H26F2O4 — CID 90409717

IUPAC(2R)-2-[2-[1-[3-(3,5-difluorophenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1C[C@H]1CCC12CCC(c3cccc(Oc4cc(F)cc(F)c4)c3)(CC1)OC2
InChIInChI=1S/C25H26F2O4/c26-18-12-19(27)14-21(13-18)31-20-3-1-2-17(11-20)25-8-6-24(7-9-25,15-30-25)5-4-16-10-22(16)23(28)29/h1-3,11-14,16,22H,4-10,15H2,(H,28,29)/t16-,22?,24?,25?/m1/s1
InChIKeyNOPQHOIKFQALIH-BIYGQTJQSA-N
MW428.48 g/mol
LogP6.04
Rot. Bonds7

About (2R)-2-[2-[1-[3-(3,5-difluorophenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylic acid

(2R)-2-[2-[1-[3-(3,5-difluorophenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylic acid (PubChem CID 90409717) has the molecular formula C25H26F2O4 and a molecular weight of 428.48 g/mol. Its IUPAC name is (2R)-2-[2-[1-[3-(3,5-difluorophenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[2-[1-[3-(3,5-difluorophenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylic acid
PubChem CID90409717
Molecular FormulaC25H26F2O4
Molecular Weight428.48 g/mol
Exact Mass428.18
IUPAC Name(2R)-2-[2-[1-[3-(3,5-difluorophenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1C[C@H]1CCC12CCC(c3cccc(Oc4cc(F)cc(F)c4)c3)(CC1)OC2
InChIInChI=1S/C25H26F2O4/c26-18-12-19(27)14-21(13-18)31-20-3-1-2-17(11-20)25-8-6-24(7-9-25,15-30-25)5-4-16-10-22(16)23(28)29/h1-3,11-14,16,22H,4-10,15H2,(H,28,29)/t16-,22?,24?,25?/m1/s1
InChIKeyNOPQHOIKFQALIH-BIYGQTJQSA-N
XLogP6.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[1-[3-(3,5-difluorophenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of (2R)-2-[2-[1-[3-(3,5-difluorophenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylic acid (CID 90409717) is (2R)-2-[2-[1-[3-(3,5-difluorophenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for (2R)-2-[2-[1-[3-(3,5-difluorophenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for (2R)-2-[2-[1-[3-(3,5-difluorophenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylic acid is O=C(O)C1C[C@H]1CCC12CCC(c3cccc(Oc4cc(F)cc(F)c4)c3)(CC1)OC2.
What is the InChIKey of (2R)-2-[2-[1-[3-(3,5-difluorophenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylic acid?
The InChIKey is NOPQHOIKFQALIH-BIYGQTJQSA-N. The full InChI is InChI=1S/C25H26F2O4/c26-18-12-19(27)14-21(13-18)31-20-3-1-2-17(11-20)25-8-6-24(7-9-25,15-30-25)5-4-16-10-22(16)23(28)29/h1-3,11-14,16,22H,4-10,15H2,(H,28,29)/t16-,22?,24?,25?/m1/s1.
What are the key properties of (2R)-2-[2-[1-[3-(3,5-difluorophenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylic acid?
(2R)-2-[2-[1-[3-(3,5-difluorophenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylic acid has a molecular weight of 428.48 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[1-[3-(3,5-difluorophenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90409717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).