2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-ethenyl-3H-isoindol-1-one

C26H23NO3 — CID 142627953

IUPAC2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-ethenyl-3H-isoindol-1-one
SMILESC=CC1c2ccccc2C(=O)N1c1ccc(OC)c(OC2Cc3ccccc3C2)c1
InChIInChI=1S/C26H23NO3/c1-3-23-21-10-6-7-11-22(21)26(28)27(23)19-12-13-24(29-2)25(16-19)30-20-14-17-8-4-5-9-18(17)15-20/h3-13,16,20,23H,1,14-15H2,2H3
InChIKeyVBZVWAOHMKDWMC-UHFFFAOYSA-N
MW397.47 g/mol
LogP5.13
Rot. Bonds5

About 2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-ethenyl-3H-isoindol-1-one

2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-ethenyl-3H-isoindol-1-one (PubChem CID 142627953) has the molecular formula C26H23NO3 and a molecular weight of 397.47 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-ethenyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-ethenyl-3H-isoindol-1-one
PubChem CID142627953
Molecular FormulaC26H23NO3
Molecular Weight397.47 g/mol
Exact Mass397.17
IUPAC Name2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-ethenyl-3H-isoindol-1-one
SMILESC=CC1c2ccccc2C(=O)N1c1ccc(OC)c(OC2Cc3ccccc3C2)c1
InChIInChI=1S/C26H23NO3/c1-3-23-21-10-6-7-11-22(21)26(28)27(23)19-12-13-24(29-2)25(16-19)30-20-14-17-8-4-5-9-18(17)15-20/h3-13,16,20,23H,1,14-15H2,2H3
InChIKeyVBZVWAOHMKDWMC-UHFFFAOYSA-N
XLogP5.13
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(cyclopropylmethyl)-2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3H-isoindol-1-one
CID 57121512
2-(3-cyclopentyloxy-4-methoxyphenyl)-3-ethenyl-5,6-dimethyl-3H-isoindol-1-one
CID 142627972
2-(3-cyclopentyloxy-4-methoxyphenyl)-3-methoxy-3H-isoindol-1-one
CID 57240400
2-(3-cyclohexyloxy-4-methoxyphenyl)-3-hydroxy-3H-isoindol-1-one
CID 57249849
3-ethenyl-2-(4-methylphenyl)-3H-isoindol-1-one
CID 141288135
2-(3-cyclohexyloxy-4-methoxyphenyl)-3-(cyclopropylmethyl)-3H-isoindol-1-one
CID 57088865
ethyl 2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindole-1-carboxylate
CID 57138770
3-(3,4-dimethoxyphenyl)-2-phenyl-3,4-dihydroisoquinolin-1-one
CID 176893532
3-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 23030991
2-(3-cyclopentyloxy-4-methoxyphenyl)-6-(1,3-dihydroisoindole-2-carbonyl)-3-methyl-3H-isoindol-1-one
CID 70162783
6-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-2,7-dihydro-1H-pyrrolo[3,4-b]pyrazin-5-one
CID 142627898
3-amino-2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]-3H-isoindol-1-one
CID 57121295

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-ethenyl-3H-isoindol-1-one?
The IUPAC name of 2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-ethenyl-3H-isoindol-1-one (CID 142627953) is 2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-ethenyl-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-ethenyl-3H-isoindol-1-one?
The canonical SMILES for 2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-ethenyl-3H-isoindol-1-one is C=CC1c2ccccc2C(=O)N1c1ccc(OC)c(OC2Cc3ccccc3C2)c1.
What is the InChIKey of 2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-ethenyl-3H-isoindol-1-one?
The InChIKey is VBZVWAOHMKDWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO3/c1-3-23-21-10-6-7-11-22(21)26(28)27(23)19-12-13-24(29-2)25(16-19)30-20-14-17-8-4-5-9-18(17)15-20/h3-13,16,20,23H,1,14-15H2,2H3.
What are the key properties of 2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-ethenyl-3H-isoindol-1-one?
2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-ethenyl-3H-isoindol-1-one has a molecular weight of 397.47 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-ethenyl-3H-isoindol-1-one is sourced from PubChem (CID 142627953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).