4-hydroxy-2-methyl-9-phenylmethoxy-1H-benzo[e]isoindol-3-one

C20H17NO3 — CID 132503975

IUPAC4-hydroxy-2-methyl-9-phenylmethoxy-1H-benzo[e]isoindol-3-one
SMILESCN1Cc2c(c(O)cc3cccc(OCc4ccccc4)c23)C1=O
InChIInChI=1S/C20H17NO3/c1-21-11-15-18-14(10-16(22)19(15)20(21)23)8-5-9-17(18)24-12-13-6-3-2-4-7-13/h2-10,22H,11-12H2,1H3
InChIKeyBCXUJBLQQOFPIO-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.71
Rot. Bonds3

About 4-hydroxy-2-methyl-9-phenylmethoxy-1H-benzo[e]isoindol-3-one

4-hydroxy-2-methyl-9-phenylmethoxy-1H-benzo[e]isoindol-3-one (PubChem CID 132503975) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is 4-hydroxy-2-methyl-9-phenylmethoxy-1H-benzo[e]isoindol-3-one.

Molecular Properties

Compound Name4-hydroxy-2-methyl-9-phenylmethoxy-1H-benzo[e]isoindol-3-one
PubChem CID132503975
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Name4-hydroxy-2-methyl-9-phenylmethoxy-1H-benzo[e]isoindol-3-one
SMILESCN1Cc2c(c(O)cc3cccc(OCc4ccccc4)c23)C1=O
InChIInChI=1S/C20H17NO3/c1-21-11-15-18-14(10-16(22)19(15)20(21)23)8-5-9-17(18)24-12-13-6-3-2-4-7-13/h2-10,22H,11-12H2,1H3
InChIKeyBCXUJBLQQOFPIO-UHFFFAOYSA-N
XLogP3.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-hydroxy-8-phenylmethoxynaphthalen-1-yl)-8-phenylmethoxynaphthalen-2-ol
CID 71528265
ethyl 5-(ethylsulfanylmethyl)-2-methyl-1-oxo-7-phenylmethoxy-3H-isoindole-4-carboxylate
CID 102050767
4-[(4-chlorophenyl)methoxy]-2-methyl-3H-isoindol-1-one
CID 156892057
methyl 3-bromo-8-phenylmethoxynaphthalene-1-carboxylate
CID 172528451
2,2,5-trimethyl-6-phenylmethoxybenzo[g][1,3]benzodioxin-4-one
CID 134846451
5-phenylmethoxynaphthalen-2-ol
CID 71348952
13-methyl-5,21-bis(phenylmethoxy)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
CID 11734329
2-bromo-6-phenylmethoxyphenol
CID 67346586
methyl 3-hydroxy-1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-8-phenylmethoxynaphthalene-2-carboxylate
CID 132503978
5-methoxy-4-phenylmethoxynaphthalene-2-carbaldehyde
CID 46909849
2-(2-methylbutan-2-yl)-4-phenylmethoxy-1,3-dihydroisoindole
CID 175278665
8-methyl-4-phenylmethoxynaphthalene-2-carboxylic acid
CID 118562139

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methyl-9-phenylmethoxy-1H-benzo[e]isoindol-3-one?
The IUPAC name of 4-hydroxy-2-methyl-9-phenylmethoxy-1H-benzo[e]isoindol-3-one (CID 132503975) is 4-hydroxy-2-methyl-9-phenylmethoxy-1H-benzo[e]isoindol-3-one.
What is the SMILES notation for 4-hydroxy-2-methyl-9-phenylmethoxy-1H-benzo[e]isoindol-3-one?
The canonical SMILES for 4-hydroxy-2-methyl-9-phenylmethoxy-1H-benzo[e]isoindol-3-one is CN1Cc2c(c(O)cc3cccc(OCc4ccccc4)c23)C1=O.
What is the InChIKey of 4-hydroxy-2-methyl-9-phenylmethoxy-1H-benzo[e]isoindol-3-one?
The InChIKey is BCXUJBLQQOFPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3/c1-21-11-15-18-14(10-16(22)19(15)20(21)23)8-5-9-17(18)24-12-13-6-3-2-4-7-13/h2-10,22H,11-12H2,1H3.
What are the key properties of 4-hydroxy-2-methyl-9-phenylmethoxy-1H-benzo[e]isoindol-3-one?
4-hydroxy-2-methyl-9-phenylmethoxy-1H-benzo[e]isoindol-3-one has a molecular weight of 319.36 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methyl-9-phenylmethoxy-1H-benzo[e]isoindol-3-one is sourced from PubChem (CID 132503975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).