3-(3,4-dichlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one

C22H20Cl2N2O3 — CID 57396826

IUPAC3-(3,4-dichlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCOc1ccc(-n2nc3c(c2-c2ccc(Cl)c(Cl)c2)C(=O)CC(C)(C)C3)cc1O
InChIInChI=1S/C22H20Cl2N2O3/c1-22(2)10-16-20(18(28)11-22)21(12-4-6-14(23)15(24)8-12)26(25-16)13-5-7-19(29-3)17(27)9-13/h4-9,27H,10-11H2,1-3H3
InChIKeyKSNVLLADSNERMR-UHFFFAOYSA-N
MW431.32 g/mol
LogP5.72
Rot. Bonds3

About 3-(3,4-dichlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one

3-(3,4-dichlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one (PubChem CID 57396826) has the molecular formula C22H20Cl2N2O3 and a molecular weight of 431.32 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
PubChem CID57396826
Molecular FormulaC22H20Cl2N2O3
Molecular Weight431.32 g/mol
Exact Mass430.09
IUPAC Name3-(3,4-dichlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCOc1ccc(-n2nc3c(c2-c2ccc(Cl)c(Cl)c2)C(=O)CC(C)(C)C3)cc1O
InChIInChI=1S/C22H20Cl2N2O3/c1-22(2)10-16-20(18(28)11-22)21(12-4-6-14(23)15(24)8-12)26(25-16)13-5-7-19(29-3)17(27)9-13/h4-9,27H,10-11H2,1-3H3
InChIKeyKSNVLLADSNERMR-UHFFFAOYSA-N
XLogP5.72
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.32
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The IUPAC name of 3-(3,4-dichlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one (CID 57396826) is 3-(3,4-dichlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 3-(3,4-dichlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one is COc1ccc(-n2nc3c(c2-c2ccc(Cl)c(Cl)c2)C(=O)CC(C)(C)C3)cc1O.
What is the InChIKey of 3-(3,4-dichlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The InChIKey is KSNVLLADSNERMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O3/c1-22(2)10-16-20(18(28)11-22)21(12-4-6-14(23)15(24)8-12)26(25-16)13-5-7-19(29-3)17(27)9-13/h4-9,27H,10-11H2,1-3H3.
What are the key properties of 3-(3,4-dichlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
3-(3,4-dichlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one has a molecular weight of 431.32 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 57396826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).