(2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-(4-phenylphenyl)-2,3-dihydroinden-1-one

C29H24O3 — CID 127031318

IUPAC(2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-(4-phenylphenyl)-2,3-dihydroinden-1-one
SMILESCOc1ccc([C@@H]2C(=O)c3ccc(OC)cc3[C@H]2c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C29H24O3/c1-31-23-14-12-22(13-15-23)28-27(26-18-24(32-2)16-17-25(26)29(28)30)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-18,27-28H,1-2H3/t27-,28+/m1/s1
InChIKeyKJCOQHMHDBWKMR-IZLXSDGUSA-N
MW420.51 g/mol
LogP6.48
Rot. Bonds5

About (2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-(4-phenylphenyl)-2,3-dihydroinden-1-one

(2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-(4-phenylphenyl)-2,3-dihydroinden-1-one (PubChem CID 127031318) has the molecular formula C29H24O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is (2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-(4-phenylphenyl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-(4-phenylphenyl)-2,3-dihydroinden-1-one
PubChem CID127031318
Molecular FormulaC29H24O3
Molecular Weight420.51 g/mol
Exact Mass420.17
IUPAC Name(2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-(4-phenylphenyl)-2,3-dihydroinden-1-one
SMILESCOc1ccc([C@@H]2C(=O)c3ccc(OC)cc3[C@H]2c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C29H24O3/c1-31-23-14-12-22(13-15-23)28-27(26-18-24(32-2)16-17-25(26)29(28)30)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-18,27-28H,1-2H3/t27-,28+/m1/s1
InChIKeyKJCOQHMHDBWKMR-IZLXSDGUSA-N
XLogP6.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 56.48
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-phenylphenyl)-2,3-dihydroinden-1-one?
The IUPAC name of (2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-(4-phenylphenyl)-2,3-dihydroinden-1-one (CID 127031318) is (2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-(4-phenylphenyl)-2,3-dihydroinden-1-one.
What is the SMILES notation for (2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-(4-phenylphenyl)-2,3-dihydroinden-1-one?
The canonical SMILES for (2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-(4-phenylphenyl)-2,3-dihydroinden-1-one is COc1ccc([C@@H]2C(=O)c3ccc(OC)cc3[C@H]2c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of (2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-(4-phenylphenyl)-2,3-dihydroinden-1-one?
The InChIKey is KJCOQHMHDBWKMR-IZLXSDGUSA-N. The full InChI is InChI=1S/C29H24O3/c1-31-23-14-12-22(13-15-23)28-27(26-18-24(32-2)16-17-25(26)29(28)30)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-18,27-28H,1-2H3/t27-,28+/m1/s1.
What are the key properties of (2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-(4-phenylphenyl)-2,3-dihydroinden-1-one?
(2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-(4-phenylphenyl)-2,3-dihydroinden-1-one has a molecular weight of 420.51 g/mol, XLogP of 6.48, 5 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-phenylphenyl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 127031318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).