3-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one

C26H30N2O2 — CID 56835114

IUPAC3-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCOc1ccc(-n2nc3c(c2-c2ccc(C(C)(C)C)cc2)C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C26H30N2O2/c1-25(2,3)18-9-7-17(8-10-18)24-23-21(15-26(4,5)16-22(23)29)27-28(24)19-11-13-20(30-6)14-12-19/h7-14H,15-16H2,1-6H3
InChIKeyMPPUVUSJXKMPKR-UHFFFAOYSA-N
MW402.54 g/mol
LogP6.00
Rot. Bonds3

About 3-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one

3-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one (PubChem CID 56835114) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
PubChem CID56835114
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Name3-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCOc1ccc(-n2nc3c(c2-c2ccc(C(C)(C)C)cc2)C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C26H30N2O2/c1-25(2,3)18-9-7-17(8-10-18)24-23-21(15-26(4,5)16-22(23)29)27-28(24)19-11-13-20(30-6)14-12-19/h7-14H,15-16H2,1-6H3
InChIKeyMPPUVUSJXKMPKR-UHFFFAOYSA-N
XLogP6.00
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The IUPAC name of 3-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one (CID 56835114) is 3-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one is COc1ccc(-n2nc3c(c2-c2ccc(C(C)(C)C)cc2)C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The InChIKey is MPPUVUSJXKMPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2/c1-25(2,3)18-9-7-17(8-10-18)24-23-21(15-26(4,5)16-22(23)29)27-28(24)19-11-13-20(30-6)14-12-19/h7-14H,15-16H2,1-6H3.
What are the key properties of 3-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
3-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one has a molecular weight of 402.54 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 56835114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).