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

C27H22O3 — CID 127031317

IUPAC(2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-naphthalen-2-yl-2,3-dihydroinden-1-one
SMILESCOc1ccc([C@@H]2C(=O)c3ccc(OC)cc3[C@H]2c2ccc3ccccc3c2)cc1
InChIInChI=1S/C27H22O3/c1-29-21-11-9-18(10-12-21)26-25(20-8-7-17-5-3-4-6-19(17)15-20)24-16-22(30-2)13-14-23(24)27(26)28/h3-16,25-26H,1-2H3/t25-,26+/m1/s1
InChIKeyRYGXAXHNFWYCPX-FTJBHMTQSA-N
MW394.47 g/mol
LogP5.97
Rot. Bonds4

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

(2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-naphthalen-2-yl-2,3-dihydroinden-1-one (PubChem CID 127031317) has the molecular formula C27H22O3 and a molecular weight of 394.47 g/mol. Its IUPAC name is (2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-naphthalen-2-yl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-naphthalen-2-yl-2,3-dihydroinden-1-one
PubChem CID127031317
Molecular FormulaC27H22O3
Molecular Weight394.47 g/mol
Exact Mass394.16
IUPAC Name(2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-naphthalen-2-yl-2,3-dihydroinden-1-one
SMILESCOc1ccc([C@@H]2C(=O)c3ccc(OC)cc3[C@H]2c2ccc3ccccc3c2)cc1
InChIInChI=1S/C27H22O3/c1-29-21-11-9-18(10-12-21)26-25(20-8-7-17-5-3-4-6-19(17)15-20)24-16-22(30-2)13-14-23(24)27(26)28/h3-16,25-26H,1-2H3/t25-,26+/m1/s1
InChIKeyRYGXAXHNFWYCPX-FTJBHMTQSA-N
XLogP5.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.97
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-naphthalen-2-yl-2,3-dihydroinden-1-one?
The IUPAC name of (2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-naphthalen-2-yl-2,3-dihydroinden-1-one (CID 127031317) is (2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-naphthalen-2-yl-2,3-dihydroinden-1-one.
What is the SMILES notation for (2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-naphthalen-2-yl-2,3-dihydroinden-1-one?
The canonical SMILES for (2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-naphthalen-2-yl-2,3-dihydroinden-1-one is COc1ccc([C@@H]2C(=O)c3ccc(OC)cc3[C@H]2c2ccc3ccccc3c2)cc1.
What is the InChIKey of (2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-naphthalen-2-yl-2,3-dihydroinden-1-one?
The InChIKey is RYGXAXHNFWYCPX-FTJBHMTQSA-N. The full InChI is InChI=1S/C27H22O3/c1-29-21-11-9-18(10-12-21)26-25(20-8-7-17-5-3-4-6-19(17)15-20)24-16-22(30-2)13-14-23(24)27(26)28/h3-16,25-26H,1-2H3/t25-,26+/m1/s1.
What are the key properties of (2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-naphthalen-2-yl-2,3-dihydroinden-1-one?
(2R,3R)-5-methoxy-2-(4-methoxyphenyl)-3-naphthalen-2-yl-2,3-dihydroinden-1-one has a molecular weight of 394.47 g/mol, XLogP of 5.97, 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-naphthalen-2-yl-2,3-dihydroinden-1-one is sourced from PubChem (CID 127031317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).