(2S,6'R)-7-chloro-3'-(2-chlorophenyl)-4,6-dimethoxy-2',6'-dimethylspiro[1-benzofuran-2,5'-6,7-dihydroindazole]-3,4'-dione

C24H20Cl2N2O5 — CID 73332239

IUPAC(2S,6'R)-7-chloro-3'-(2-chlorophenyl)-4,6-dimethoxy-2',6'-dimethylspiro[1-benzofuran-2,5'-6,7-dihydroindazole]-3,4'-dione
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(=O)c2c(nn(C)c2-c2ccccc2Cl)C[C@H]1C
InChIInChI=1S/C24H20Cl2N2O5/c1-11-9-14-17(20(28(2)27-14)12-7-5-6-8-13(12)25)22(29)24(11)23(30)18-15(31-3)10-16(32-4)19(26)21(18)33-24/h5-8,10-11H,9H2,1-4H3/t11-,24+/m1/s1
InChIKeyCROJVDDWOTWJOS-JNDILOIQSA-N
MW487.34 g/mol
LogP4.80
Rot. Bonds3

About (2S,6'R)-7-chloro-3'-(2-chlorophenyl)-4,6-dimethoxy-2',6'-dimethylspiro[1-benzofuran-2,5'-6,7-dihydroindazole]-3,4'-dione

(2S,6'R)-7-chloro-3'-(2-chlorophenyl)-4,6-dimethoxy-2',6'-dimethylspiro[1-benzofuran-2,5'-6,7-dihydroindazole]-3,4'-dione (PubChem CID 73332239) has the molecular formula C24H20Cl2N2O5 and a molecular weight of 487.34 g/mol. Its IUPAC name is (2S,6'R)-7-chloro-3'-(2-chlorophenyl)-4,6-dimethoxy-2',6'-dimethylspiro[1-benzofuran-2,5'-6,7-dihydroindazole]-3,4'-dione.

Molecular Properties

Compound Name(2S,6'R)-7-chloro-3'-(2-chlorophenyl)-4,6-dimethoxy-2',6'-dimethylspiro[1-benzofuran-2,5'-6,7-dihydroindazole]-3,4'-dione
PubChem CID73332239
Molecular FormulaC24H20Cl2N2O5
Molecular Weight487.34 g/mol
Exact Mass486.07
IUPAC Name(2S,6'R)-7-chloro-3'-(2-chlorophenyl)-4,6-dimethoxy-2',6'-dimethylspiro[1-benzofuran-2,5'-6,7-dihydroindazole]-3,4'-dione
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(=O)c2c(nn(C)c2-c2ccccc2Cl)C[C@H]1C
InChIInChI=1S/C24H20Cl2N2O5/c1-11-9-14-17(20(28(2)27-14)12-7-5-6-8-13(12)25)22(29)24(11)23(30)18-15(31-3)10-16(32-4)19(26)21(18)33-24/h5-8,10-11H,9H2,1-4H3/t11-,24+/m1/s1
InChIKeyCROJVDDWOTWJOS-JNDILOIQSA-N
XLogP4.80
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.34
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,6'R)-7-chloro-3'-(2-chlorophenyl)-4,6-dimethoxy-2',6'-dimethylspiro[1-benzofuran-2,5'-6,7-dihydroindazole]-3,4'-dione?
The IUPAC name of (2S,6'R)-7-chloro-3'-(2-chlorophenyl)-4,6-dimethoxy-2',6'-dimethylspiro[1-benzofuran-2,5'-6,7-dihydroindazole]-3,4'-dione (CID 73332239) is (2S,6'R)-7-chloro-3'-(2-chlorophenyl)-4,6-dimethoxy-2',6'-dimethylspiro[1-benzofuran-2,5'-6,7-dihydroindazole]-3,4'-dione.
What is the SMILES notation for (2S,6'R)-7-chloro-3'-(2-chlorophenyl)-4,6-dimethoxy-2',6'-dimethylspiro[1-benzofuran-2,5'-6,7-dihydroindazole]-3,4'-dione?
The canonical SMILES for (2S,6'R)-7-chloro-3'-(2-chlorophenyl)-4,6-dimethoxy-2',6'-dimethylspiro[1-benzofuran-2,5'-6,7-dihydroindazole]-3,4'-dione is COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(=O)c2c(nn(C)c2-c2ccccc2Cl)C[C@H]1C.
What is the InChIKey of (2S,6'R)-7-chloro-3'-(2-chlorophenyl)-4,6-dimethoxy-2',6'-dimethylspiro[1-benzofuran-2,5'-6,7-dihydroindazole]-3,4'-dione?
The InChIKey is CROJVDDWOTWJOS-JNDILOIQSA-N. The full InChI is InChI=1S/C24H20Cl2N2O5/c1-11-9-14-17(20(28(2)27-14)12-7-5-6-8-13(12)25)22(29)24(11)23(30)18-15(31-3)10-16(32-4)19(26)21(18)33-24/h5-8,10-11H,9H2,1-4H3/t11-,24+/m1/s1.
What are the key properties of (2S,6'R)-7-chloro-3'-(2-chlorophenyl)-4,6-dimethoxy-2',6'-dimethylspiro[1-benzofuran-2,5'-6,7-dihydroindazole]-3,4'-dione?
(2S,6'R)-7-chloro-3'-(2-chlorophenyl)-4,6-dimethoxy-2',6'-dimethylspiro[1-benzofuran-2,5'-6,7-dihydroindazole]-3,4'-dione has a molecular weight of 487.34 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6'R)-7-chloro-3'-(2-chlorophenyl)-4,6-dimethoxy-2',6'-dimethylspiro[1-benzofuran-2,5'-6,7-dihydroindazole]-3,4'-dione is sourced from PubChem (CID 73332239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).