4,9-diethoxy-1,2-dihydrobenzo[f]isoindol-3-one

C16H17NO3 — CID 141185201

IUPAC4,9-diethoxy-1,2-dihydrobenzo[f]isoindol-3-one
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)NC2
InChIInChI=1S/C16H17NO3/c1-3-19-14-10-7-5-6-8-11(10)15(20-4-2)13-12(14)9-17-16(13)18/h5-8H,3-4,9H2,1-2H3,(H,17,18)
InChIKeyHCVUQFXMYSXJQQ-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.88
Rot. Bonds4

About 4,9-diethoxy-1,2-dihydrobenzo[f]isoindol-3-one

4,9-diethoxy-1,2-dihydrobenzo[f]isoindol-3-one (PubChem CID 141185201) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4,9-diethoxy-1,2-dihydrobenzo[f]isoindol-3-one.

Molecular Properties

Compound Name4,9-diethoxy-1,2-dihydrobenzo[f]isoindol-3-one
PubChem CID141185201
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name4,9-diethoxy-1,2-dihydrobenzo[f]isoindol-3-one
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)NC2
InChIInChI=1S/C16H17NO3/c1-3-19-14-10-7-5-6-8-11(10)15(20-4-2)13-12(14)9-17-16(13)18/h5-8H,3-4,9H2,1-2H3,(H,17,18)
InChIKeyHCVUQFXMYSXJQQ-UHFFFAOYSA-N
XLogP2.88
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9,10-diethoxy-1,4-dihydroanthracene
CID 139881185
(4Z)-9,10-diethoxy-4-propylidene-2,3-dihydro-1H-anthracene
CID 145480711
2,5-dihydro-1H-pyrrolo[3,4-c]quinoline-3,4-dione
CID 21473979
4,9-diethoxy-2-(2-methylphenyl)benzo[f]isoindole-1,3-dione
CID 141214913
1,4-diethoxynaphthalene-2,3-dicarbaldehyde
CID 88868655
[4-(9-ethoxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate
CID 69117021
2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]acetic acid
CID 16678098
4,7-di(propan-2-yl)-2,3-dihydroisoindol-1-one
CID 130377863
ethoxybenzene chloride
CID 21193593
4,9-diethoxy-2-(3-fluorophenyl)benzo[f]isoindole-1,3-dione
CID 141185203
7,26-ditert-butyl-3,11,22,30-tetrazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone
CID 46897887
2-acetamido-2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
CID 68692506

Frequently Asked Questions

What is the IUPAC name of 4,9-diethoxy-1,2-dihydrobenzo[f]isoindol-3-one?
The IUPAC name of 4,9-diethoxy-1,2-dihydrobenzo[f]isoindol-3-one (CID 141185201) is 4,9-diethoxy-1,2-dihydrobenzo[f]isoindol-3-one.
What is the SMILES notation for 4,9-diethoxy-1,2-dihydrobenzo[f]isoindol-3-one?
The canonical SMILES for 4,9-diethoxy-1,2-dihydrobenzo[f]isoindol-3-one is CCOc1c2c(c(OCC)c3ccccc13)C(=O)NC2.
What is the InChIKey of 4,9-diethoxy-1,2-dihydrobenzo[f]isoindol-3-one?
The InChIKey is HCVUQFXMYSXJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-3-19-14-10-7-5-6-8-11(10)15(20-4-2)13-12(14)9-17-16(13)18/h5-8H,3-4,9H2,1-2H3,(H,17,18).
What are the key properties of 4,9-diethoxy-1,2-dihydrobenzo[f]isoindol-3-one?
4,9-diethoxy-1,2-dihydrobenzo[f]isoindol-3-one has a molecular weight of 271.32 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-diethoxy-1,2-dihydrobenzo[f]isoindol-3-one is sourced from PubChem (CID 141185201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).