4,9-dimethoxy-2-(3-oxo-3-phenylpropyl)-1-phenylbenzo[f]indazol-3-one

C28H24N2O4 — CID 163283703

IUPAC4,9-dimethoxy-2-(3-oxo-3-phenylpropyl)-1-phenylbenzo[f]indazol-3-one
SMILESCOc1c2ccccc2c(OC)c2c1c(=O)n(CCC(=O)c1ccccc1)n2-c1ccccc1
InChIInChI=1S/C28H24N2O4/c1-33-26-21-15-9-10-16-22(21)27(34-2)25-24(26)28(32)29(30(25)20-13-7-4-8-14-20)18-17-23(31)19-11-5-3-6-12-19/h3-16H,17-18H2,1-2H3
InChIKeyJVIIAYLTYFUPOQ-UHFFFAOYSA-N
MW452.51 g/mol
LogP5.24
Rot. Bonds7

About 4,9-dimethoxy-2-(3-oxo-3-phenylpropyl)-1-phenylbenzo[f]indazol-3-one

4,9-dimethoxy-2-(3-oxo-3-phenylpropyl)-1-phenylbenzo[f]indazol-3-one (PubChem CID 163283703) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is 4,9-dimethoxy-2-(3-oxo-3-phenylpropyl)-1-phenylbenzo[f]indazol-3-one.

Molecular Properties

Compound Name4,9-dimethoxy-2-(3-oxo-3-phenylpropyl)-1-phenylbenzo[f]indazol-3-one
PubChem CID163283703
Molecular FormulaC28H24N2O4
Molecular Weight452.51 g/mol
Exact Mass452.17
IUPAC Name4,9-dimethoxy-2-(3-oxo-3-phenylpropyl)-1-phenylbenzo[f]indazol-3-one
SMILESCOc1c2ccccc2c(OC)c2c1c(=O)n(CCC(=O)c1ccccc1)n2-c1ccccc1
InChIInChI=1S/C28H24N2O4/c1-33-26-21-15-9-10-16-22(21)27(34-2)25-24(26)28(32)29(30(25)20-13-7-4-8-14-20)18-17-23(31)19-11-5-3-6-12-19/h3-16H,17-18H2,1-2H3
InChIKeyJVIIAYLTYFUPOQ-UHFFFAOYSA-N
XLogP5.24
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(E)-3-(4-bromophenyl)prop-2-enyl]-4,9-dimethoxy-1-phenylbenzo[f]indazol-3-one
CID 163283738
3-methoxy-N,1-dimethyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide
CID 158000445
3-(1-methoxynaphthalen-2-yl)-1-phenylpropan-1-one
CID 14472243
3-(4-methoxyindol-1-yl)-1-phenylpropan-1-one
CID 116691996
1-phenylbutan-1-one
CID 10315
3-[4-(2-methoxyethyl)piperazin-1-yl]-1-phenylpropan-1-one
CID 118909812
3-methoxy-1-phenylpropan-1-one
CID 10942788
3-methoxy-1-methyl-N-[3-(methylamino)propyl]-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide
CID 70973256
N-(azetidin-3-yl)-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide
CID 66893184
N-(azetidin-3-yl)-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide;hydrochloride
CID 66893183
1-phenylbutan-1-one;hydrobromide
CID 139638507
ethane;3-hydroxy-1-phenylpropan-1-one
CID 90864393

Frequently Asked Questions

What is the IUPAC name of 4,9-dimethoxy-2-(3-oxo-3-phenylpropyl)-1-phenylbenzo[f]indazol-3-one?
The IUPAC name of 4,9-dimethoxy-2-(3-oxo-3-phenylpropyl)-1-phenylbenzo[f]indazol-3-one (CID 163283703) is 4,9-dimethoxy-2-(3-oxo-3-phenylpropyl)-1-phenylbenzo[f]indazol-3-one.
What is the SMILES notation for 4,9-dimethoxy-2-(3-oxo-3-phenylpropyl)-1-phenylbenzo[f]indazol-3-one?
The canonical SMILES for 4,9-dimethoxy-2-(3-oxo-3-phenylpropyl)-1-phenylbenzo[f]indazol-3-one is COc1c2ccccc2c(OC)c2c1c(=O)n(CCC(=O)c1ccccc1)n2-c1ccccc1.
What is the InChIKey of 4,9-dimethoxy-2-(3-oxo-3-phenylpropyl)-1-phenylbenzo[f]indazol-3-one?
The InChIKey is JVIIAYLTYFUPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4/c1-33-26-21-15-9-10-16-22(21)27(34-2)25-24(26)28(32)29(30(25)20-13-7-4-8-14-20)18-17-23(31)19-11-5-3-6-12-19/h3-16H,17-18H2,1-2H3.
What are the key properties of 4,9-dimethoxy-2-(3-oxo-3-phenylpropyl)-1-phenylbenzo[f]indazol-3-one?
4,9-dimethoxy-2-(3-oxo-3-phenylpropyl)-1-phenylbenzo[f]indazol-3-one has a molecular weight of 452.51 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-dimethoxy-2-(3-oxo-3-phenylpropyl)-1-phenylbenzo[f]indazol-3-one is sourced from PubChem (CID 163283703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).