(2R,3R)-2-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one

C25H23FO5 — CID 71726562

IUPAC(2R,3R)-2-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc(OC)cc([C@@H]2C(=O)c3cc(OC)cc(OC)c3[C@H]2c2ccc(F)cc2)c1
InChIInChI=1S/C25H23FO5/c1-28-17-9-15(10-18(11-17)29-2)23-22(14-5-7-16(26)8-6-14)24-20(25(23)27)12-19(30-3)13-21(24)31-4/h5-13,22-23H,1-4H3/t22-,23-/m0/s1
InChIKeyVEMHZLUJOYAAGT-GOTSBHOMSA-N
MW422.45 g/mol
LogP4.97
Rot. Bonds6

About (2R,3R)-2-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one

(2R,3R)-2-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one (PubChem CID 71726562) has the molecular formula C25H23FO5 and a molecular weight of 422.45 g/mol. Its IUPAC name is (2R,3R)-2-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(2R,3R)-2-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one
PubChem CID71726562
Molecular FormulaC25H23FO5
Molecular Weight422.45 g/mol
Exact Mass422.15
IUPAC Name(2R,3R)-2-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc(OC)cc([C@@H]2C(=O)c3cc(OC)cc(OC)c3[C@H]2c2ccc(F)cc2)c1
InChIInChI=1S/C25H23FO5/c1-28-17-9-15(10-18(11-17)29-2)23-22(14-5-7-16(26)8-6-14)24-20(25(23)27)12-19(30-3)13-21(24)31-4/h5-13,22-23H,1-4H3/t22-,23-/m0/s1
InChIKeyVEMHZLUJOYAAGT-GOTSBHOMSA-N
XLogP4.97
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one?
The IUPAC name of (2R,3R)-2-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one (CID 71726562) is (2R,3R)-2-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one.
What is the SMILES notation for (2R,3R)-2-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one?
The canonical SMILES for (2R,3R)-2-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one is COc1cc(OC)cc([C@@H]2C(=O)c3cc(OC)cc(OC)c3[C@H]2c2ccc(F)cc2)c1.
What is the InChIKey of (2R,3R)-2-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one?
The InChIKey is VEMHZLUJOYAAGT-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H23FO5/c1-28-17-9-15(10-18(11-17)29-2)23-22(14-5-7-16(26)8-6-14)24-20(25(23)27)12-19(30-3)13-21(24)31-4/h5-13,22-23H,1-4H3/t22-,23-/m0/s1.
What are the key properties of (2R,3R)-2-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one?
(2R,3R)-2-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one has a molecular weight of 422.45 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 71726562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).