1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-isoindole

C22H19NO3 — CID 15859200

IUPAC1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-isoindole
SMILESCOc1ccc(C2NC(c3ccc4c(c3)OCO4)c3ccccc32)cc1
InChIInChI=1S/C22H19NO3/c1-24-16-9-6-14(7-10-16)21-17-4-2-3-5-18(17)22(23-21)15-8-11-19-20(12-15)26-13-25-19/h2-12,21-23H,13H2,1H3
InChIKeyCHCHWFISEZORJL-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.21
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-isoindole

1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-isoindole (PubChem CID 15859200) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-isoindole
PubChem CID15859200
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-isoindole
SMILESCOc1ccc(C2NC(c3ccc4c(c3)OCO4)c3ccccc32)cc1
InChIInChI=1S/C22H19NO3/c1-24-16-9-6-14(7-10-16)21-17-4-2-3-5-18(17)22(23-21)15-8-11-19-20(12-15)26-13-25-19/h2-12,21-23H,13H2,1H3
InChIKeyCHCHWFISEZORJL-UHFFFAOYSA-N
XLogP4.21
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazole
CID 57413607
(6R,9S)-6-(1,3-benzodioxol-5-yl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 983805
(2R,3S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-3,4-dihydro-2H-chromen-3-ol
CID 163024349
3-(1,3-benzodioxol-5-yl)-4-benzyl-1-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 70232116
3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methoxyphenyl)piperidin-4-one
CID 18735551
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69425783
[(2S,4S)-2-(1,3-benzodioxol-5-yl)-3,3-dimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate
CID 718909
(NZ)-N-[[(1S,2S)-2-(1,3-benzodioxol-5-yl)cyclopropyl]-(4-methoxyphenyl)methylidene]hydroxylamine
CID 40542779
8-(4-methoxyphenyl)-6,6,7-trimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene
CID 18337459
5-[[4-(1,3-benzodioxol-5-ylmethyl)-6-(4-methoxyphenyl)-1,3,5-trioxan-2-yl]methyl]-1,3-benzodioxole
CID 20709986
(3R,4S)-2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 51387064
(1R)-1-(1,3-benzodioxol-5-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 11196421

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-isoindole?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-isoindole (CID 15859200) is 1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-isoindole.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-isoindole?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-isoindole is COc1ccc(C2NC(c3ccc4c(c3)OCO4)c3ccccc32)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-isoindole?
The InChIKey is CHCHWFISEZORJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3/c1-24-16-9-6-14(7-10-16)21-17-4-2-3-5-18(17)22(23-21)15-8-11-19-20(12-15)26-13-25-19/h2-12,21-23H,13H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-isoindole?
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-isoindole has a molecular weight of 345.40 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 15859200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).