4-ethyl-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one

C22H26N2O — CID 157118494

IUPAC4-ethyl-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one
SMILESCCC1(c2ccccc2)C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O
InChIInChI=1S/C22H26N2O/c1-5-22(16-9-7-6-8-10-16)19-14(2)23-24-17(19)11-15-12-21(3,4)13-18(25)20(15)22/h6-10H,5,11-13H2,1-4H3,(H,23,24)
InChIKeyQJAWOMGOLLJYLO-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.66
Rot. Bonds2

About 4-ethyl-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one

4-ethyl-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one (PubChem CID 157118494) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is 4-ethyl-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one.

Molecular Properties

Compound Name4-ethyl-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one
PubChem CID157118494
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name4-ethyl-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one
SMILESCCC1(c2ccccc2)C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O
InChIInChI=1S/C22H26N2O/c1-5-22(16-9-7-6-8-10-16)19-14(2)23-24-17(19)11-15-12-21(3,4)13-18(25)20(15)22/h6-10H,5,11-13H2,1-4H3,(H,23,24)
InChIKeyQJAWOMGOLLJYLO-UHFFFAOYSA-N
XLogP4.66
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

9-ethyl-2,6,6-trimethyl-9-phenyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one
CID 147193418
4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one
CID 159739816
(4S)-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indol-5-one
CID 162259454
3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one
CID 157464507
(4S)-4-ethyl-7,7-dimethyl-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 136980453
9-ethyl-9-phenylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-6,1'-cyclopropane]-8-one
CID 159407501
3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one
CID 148755676
9-ethyl-6,6-dimethyl-9-thiophen-2-yl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one
CID 157159619
(9S)-9-(3-chlorophenyl)-9-ethyl-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;(9R)-9-(3-chlorophenyl)-9-ethyl-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-6,6-dimethyl-9-(3-methylphenyl)-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;(9R)-9-ethyl-6,6-dimethyl-9-(3-methylphenyl)-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-6,6-dimethyl-9-phenyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;(9R)-9-ethyl-6,6-dimethyl-9-phenyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;(9R)-9-ethyl-9-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-(3-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;(9R)-9-ethyl-9-(3-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;(9S)-9-(3-fluorophenyl)-6,6,9-trimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;(9R)-9-(3-fluorophenyl)-6,6,9-trimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;(9S)-6,6,9-trimethyl-9-phenyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;(9R)-6,6,9-trimethyl-9-phenyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one
CID 165033014
4,4-diethyl-3,7,7-trimethyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 136980398
(4R)-3,4,7,7-tetramethyl-4-phenyl-2-[[(4S)-3,4,7-trimethyl-5-oxo-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-7-yl]methyl]-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one
CID 139295769
4,4-diethyl-3,7,7-trimethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,7,7-trimethyl-4,4-dipropyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3',7',7'-trimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one
CID 157117716

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one?
The IUPAC name of 4-ethyl-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one (CID 157118494) is 4-ethyl-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one.
What is the SMILES notation for 4-ethyl-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one?
The canonical SMILES for 4-ethyl-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one is CCC1(c2ccccc2)C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O.
What is the InChIKey of 4-ethyl-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one?
The InChIKey is QJAWOMGOLLJYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O/c1-5-22(16-9-7-6-8-10-16)19-14(2)23-24-17(19)11-15-12-21(3,4)13-18(25)20(15)22/h6-10H,5,11-13H2,1-4H3,(H,23,24).
What are the key properties of 4-ethyl-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one?
4-ethyl-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one has a molecular weight of 334.46 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one is sourced from PubChem (CID 157118494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).