1-(4-methoxyphenyl)-3-methyl-7-(4-methylpent-3-enyl)benzo[f]indazole-4,9-dione

C25H24N2O3 — CID 139225452

IUPAC1-(4-methoxyphenyl)-3-methyl-7-(4-methylpent-3-enyl)benzo[f]indazole-4,9-dione
SMILESCOc1ccc(-n2nc(C)c3c2C(=O)c2cc(CCC=C(C)C)ccc2C3=O)cc1
InChIInChI=1S/C25H24N2O3/c1-15(2)6-5-7-17-8-13-20-21(14-17)25(29)23-22(24(20)28)16(3)26-27(23)18-9-11-19(30-4)12-10-18/h6,8-14H,5,7H2,1-4H3
InChIKeyAADKCBKOMFCELR-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.86
Rot. Bonds5

About 1-(4-methoxyphenyl)-3-methyl-7-(4-methylpent-3-enyl)benzo[f]indazole-4,9-dione

1-(4-methoxyphenyl)-3-methyl-7-(4-methylpent-3-enyl)benzo[f]indazole-4,9-dione (PubChem CID 139225452) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-methyl-7-(4-methylpent-3-enyl)benzo[f]indazole-4,9-dione.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-methyl-7-(4-methylpent-3-enyl)benzo[f]indazole-4,9-dione
PubChem CID139225452
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name1-(4-methoxyphenyl)-3-methyl-7-(4-methylpent-3-enyl)benzo[f]indazole-4,9-dione
SMILESCOc1ccc(-n2nc(C)c3c2C(=O)c2cc(CCC=C(C)C)ccc2C3=O)cc1
InChIInChI=1S/C25H24N2O3/c1-15(2)6-5-7-17-8-13-20-21(14-17)25(29)23-22(24(20)28)16(3)26-27(23)18-9-11-19(30-4)12-10-18/h6,8-14H,5,7H2,1-4H3
InChIKeyAADKCBKOMFCELR-UHFFFAOYSA-N
XLogP4.86
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(4-Methoxyphenyl)-7-[(naphthyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxaldehyde
CID 20094648
3-(4-Tert-butylphenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
CID 56835114
3-(4-Tert-butylphenyl)-2-(3,4-dimethoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
CID 57398518
Ethyl 2-[1-(4-methoxyphenyl)-3-(4-methylphenyl)-4,9-dioxobenzo[f]indol-2-yl]acetate
CID 145955780
1-Propanone, 1-(4,5,6,7-tetrahydro-1-(p-methoxyphenyl)-1H-indazol-3-yl)-3-piperidino-, monohydrochloride
CID 210663
1-(4-Methoxyphenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
CID 15185486
6-(4-fluorophenyl)-1-(4-methoxyphenyl)-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 16764469
1-(4-Methoxyphenyl)-3-(4-methylphenyl)benzo[f]indole-4,9-dione
CID 145957312
(1S,2S,10S,13R,14S,18S)-6-(4-methoxyphenyl)-2,5,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-17-one
CID 172449406
3-(4-Methoxyphenyl)-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one
CID 4080632
(E)-3-(4-methoxyphenyl)-1-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-5-methyl-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 172453108
(E)-3-(4-methoxyphenyl)-1-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-5-methyl-1-(4-methylphenyl)pyrazol-4-yl]prop-2-en-1-one
CID 172461417

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-methyl-7-(4-methylpent-3-enyl)benzo[f]indazole-4,9-dione?
The IUPAC name of 1-(4-methoxyphenyl)-3-methyl-7-(4-methylpent-3-enyl)benzo[f]indazole-4,9-dione (CID 139225452) is 1-(4-methoxyphenyl)-3-methyl-7-(4-methylpent-3-enyl)benzo[f]indazole-4,9-dione.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-methyl-7-(4-methylpent-3-enyl)benzo[f]indazole-4,9-dione?
The canonical SMILES for 1-(4-methoxyphenyl)-3-methyl-7-(4-methylpent-3-enyl)benzo[f]indazole-4,9-dione is COc1ccc(-n2nc(C)c3c2C(=O)c2cc(CCC=C(C)C)ccc2C3=O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-methyl-7-(4-methylpent-3-enyl)benzo[f]indazole-4,9-dione?
The InChIKey is AADKCBKOMFCELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-15(2)6-5-7-17-8-13-20-21(14-17)25(29)23-22(24(20)28)16(3)26-27(23)18-9-11-19(30-4)12-10-18/h6,8-14H,5,7H2,1-4H3.
What are the key properties of 1-(4-methoxyphenyl)-3-methyl-7-(4-methylpent-3-enyl)benzo[f]indazole-4,9-dione?
1-(4-methoxyphenyl)-3-methyl-7-(4-methylpent-3-enyl)benzo[f]indazole-4,9-dione has a molecular weight of 400.48 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-methyl-7-(4-methylpent-3-enyl)benzo[f]indazole-4,9-dione is sourced from PubChem (CID 139225452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).