(2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-2,3-dihydroinden-1-one

C24H19F3O4 — CID 127030703

IUPAC(2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-2,3-dihydroinden-1-one
SMILESCOc1ccc([C@@H]2C(=O)c3ccc(OC)cc3[C@H]2c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C24H19F3O4/c1-29-16-7-3-15(4-8-16)22-21(14-5-9-17(10-6-14)31-24(25,26)27)20-13-18(30-2)11-12-19(20)23(22)28/h3-13,21-22H,1-2H3/t21-,22+/m1/s1
InChIKeyBIIXZMJQBWKUSM-YADHBBJMSA-N
MW428.41 g/mol
LogP5.71
Rot. Bonds5

About (2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-2,3-dihydroinden-1-one

(2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-2,3-dihydroinden-1-one (PubChem CID 127030703) has the molecular formula C24H19F3O4 and a molecular weight of 428.41 g/mol. Its IUPAC name is (2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-2,3-dihydroinden-1-one
PubChem CID127030703
Molecular FormulaC24H19F3O4
Molecular Weight428.41 g/mol
Exact Mass428.12
IUPAC Name(2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-2,3-dihydroinden-1-one
SMILESCOc1ccc([C@@H]2C(=O)c3ccc(OC)cc3[C@H]2c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C24H19F3O4/c1-29-16-7-3-15(4-8-16)22-21(14-5-9-17(10-6-14)31-24(25,26)27)20-13-18(30-2)11-12-19(20)23(22)28/h3-13,21-22H,1-2H3/t21-,22+/m1/s1
InChIKeyBIIXZMJQBWKUSM-YADHBBJMSA-N
XLogP5.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.41
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-2,3-dihydroinden-1-one?
The IUPAC name of (2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-2,3-dihydroinden-1-one (CID 127030703) is (2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for (2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-2,3-dihydroinden-1-one?
The canonical SMILES for (2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-2,3-dihydroinden-1-one is COc1ccc([C@@H]2C(=O)c3ccc(OC)cc3[C@H]2c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of (2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-2,3-dihydroinden-1-one?
The InChIKey is BIIXZMJQBWKUSM-YADHBBJMSA-N. The full InChI is InChI=1S/C24H19F3O4/c1-29-16-7-3-15(4-8-16)22-21(14-5-9-17(10-6-14)31-24(25,26)27)20-13-18(30-2)11-12-19(20)23(22)28/h3-13,21-22H,1-2H3/t21-,22+/m1/s1.
What are the key properties of (2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-2,3-dihydroinden-1-one?
(2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-2,3-dihydroinden-1-one has a molecular weight of 428.41 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 127030703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).