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

C24H19F3O3 — CID 127030704

IUPAC(2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one
SMILESCOc1ccc([C@@H]2C(=O)c3ccc(OC)cc3[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H19F3O3/c1-29-17-9-5-15(6-10-17)22-21(14-3-7-16(8-4-14)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
InChIKeySGWVFRFJQFWGSE-YADHBBJMSA-N
MW412.41 g/mol
LogP5.83
Rot. Bonds4

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

(2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one (PubChem CID 127030704) has the molecular formula C24H19F3O3 and a molecular weight of 412.41 g/mol. Its IUPAC name is (2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one
PubChem CID127030704
Molecular FormulaC24H19F3O3
Molecular Weight412.41 g/mol
Exact Mass412.13
IUPAC Name(2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one
SMILESCOc1ccc([C@@H]2C(=O)c3ccc(OC)cc3[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H19F3O3/c1-29-17-9-5-15(6-10-17)22-21(14-3-7-16(8-4-14)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
InChIKeySGWVFRFJQFWGSE-YADHBBJMSA-N
XLogP5.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.41
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one?
The IUPAC name of (2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one (CID 127030704) is (2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for (2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one?
The canonical SMILES for (2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one is COc1ccc([C@@H]2C(=O)c3ccc(OC)cc3[C@H]2c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one?
The InChIKey is SGWVFRFJQFWGSE-YADHBBJMSA-N. The full InChI is InChI=1S/C24H19F3O3/c1-29-17-9-5-15(6-10-17)22-21(14-3-7-16(8-4-14)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-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one?
(2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one has a molecular weight of 412.41 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 127030704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).