4-chloro-5-[3-[(4-fluoro-6-methoxy-2,3-dihydro-1H-isoindol-5-yl)oxy]propoxy]-6-methoxy-2,3-dihydro-1H-isoindole

C21H24ClFN2O4 — CID 167240823

IUPAC4-chloro-5-[3-[(4-fluoro-6-methoxy-2,3-dihydro-1H-isoindol-5-yl)oxy]propoxy]-6-methoxy-2,3-dihydro-1H-isoindole
SMILESCOc1cc2c(c(F)c1OCCCOc1c(OC)cc3c(c1Cl)CNC3)CNC2
InChIInChI=1S/C21H24ClFN2O4/c1-26-16-6-12-8-24-10-14(12)18(22)20(16)28-4-3-5-29-21-17(27-2)7-13-9-25-11-15(13)19(21)23/h6-7,24-25H,3-5,8-11H2,1-2H3
InChIKeyKZTMOZGVWFOQEV-UHFFFAOYSA-N
MW422.88 g/mol
LogP3.55
Rot. Bonds8

About 4-chloro-5-[3-[(4-fluoro-6-methoxy-2,3-dihydro-1H-isoindol-5-yl)oxy]propoxy]-6-methoxy-2,3-dihydro-1H-isoindole

4-chloro-5-[3-[(4-fluoro-6-methoxy-2,3-dihydro-1H-isoindol-5-yl)oxy]propoxy]-6-methoxy-2,3-dihydro-1H-isoindole (PubChem CID 167240823) has the molecular formula C21H24ClFN2O4 and a molecular weight of 422.88 g/mol. Its IUPAC name is 4-chloro-5-[3-[(4-fluoro-6-methoxy-2,3-dihydro-1H-isoindol-5-yl)oxy]propoxy]-6-methoxy-2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Name4-chloro-5-[3-[(4-fluoro-6-methoxy-2,3-dihydro-1H-isoindol-5-yl)oxy]propoxy]-6-methoxy-2,3-dihydro-1H-isoindole
PubChem CID167240823
Molecular FormulaC21H24ClFN2O4
Molecular Weight422.88 g/mol
Exact Mass422.14
IUPAC Name4-chloro-5-[3-[(4-fluoro-6-methoxy-2,3-dihydro-1H-isoindol-5-yl)oxy]propoxy]-6-methoxy-2,3-dihydro-1H-isoindole
SMILESCOc1cc2c(c(F)c1OCCCOc1c(OC)cc3c(c1Cl)CNC3)CNC2
InChIInChI=1S/C21H24ClFN2O4/c1-26-16-6-12-8-24-10-14(12)18(22)20(16)28-4-3-5-29-21-17(27-2)7-13-9-25-11-15(13)19(21)23/h6-7,24-25H,3-5,8-11H2,1-2H3
InChIKeyKZTMOZGVWFOQEV-UHFFFAOYSA-N
XLogP3.55
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-chloro-5-[3-[(4-fluoro-6-methoxy-2,3-dihydro-1H-isoindol-5-yl)oxy]propoxy]-6-methoxy-2,3-dihydro-1H-isoindole with MolForge

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Related Compounds

5-chloro-4-fluoro-6-methoxy-2,3-dihydro-1H-isoindole
CID 175497049
(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
CID 167241600
4-fluoro-6-methoxy-2,3-dihydro-1H-isoindol-5-ol;hydrochloride
CID 165391266
4-[5-[3-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
CID 174242397
6-fluoro-4-methoxy-2,3-dihydro-1H-isoindole
CID 130064518
4-[5-[3-[[2-(3-carboxybutanoyl)-7-chloro-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
CID 174242412
(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 171422897
4-[5-[3-[[2-(3-carboxybutanoyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
CID 174242346
4-[5-[3-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-hydroxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
CID 174242338
4-[5-[3-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-3-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 174224144
8-fluoro-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 84657900
ethyl 4-[5-[3-[[4-chloro-6-methoxy-2-(4-oxobutanoyl)-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoate
CID 167241322

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[3-[(4-fluoro-6-methoxy-2,3-dihydro-1H-isoindol-5-yl)oxy]propoxy]-6-methoxy-2,3-dihydro-1H-isoindole?
The IUPAC name of 4-chloro-5-[3-[(4-fluoro-6-methoxy-2,3-dihydro-1H-isoindol-5-yl)oxy]propoxy]-6-methoxy-2,3-dihydro-1H-isoindole (CID 167240823) is 4-chloro-5-[3-[(4-fluoro-6-methoxy-2,3-dihydro-1H-isoindol-5-yl)oxy]propoxy]-6-methoxy-2,3-dihydro-1H-isoindole.
What is the SMILES notation for 4-chloro-5-[3-[(4-fluoro-6-methoxy-2,3-dihydro-1H-isoindol-5-yl)oxy]propoxy]-6-methoxy-2,3-dihydro-1H-isoindole?
The canonical SMILES for 4-chloro-5-[3-[(4-fluoro-6-methoxy-2,3-dihydro-1H-isoindol-5-yl)oxy]propoxy]-6-methoxy-2,3-dihydro-1H-isoindole is COc1cc2c(c(F)c1OCCCOc1c(OC)cc3c(c1Cl)CNC3)CNC2.
What is the InChIKey of 4-chloro-5-[3-[(4-fluoro-6-methoxy-2,3-dihydro-1H-isoindol-5-yl)oxy]propoxy]-6-methoxy-2,3-dihydro-1H-isoindole?
The InChIKey is KZTMOZGVWFOQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O4/c1-26-16-6-12-8-24-10-14(12)18(22)20(16)28-4-3-5-29-21-17(27-2)7-13-9-25-11-15(13)19(21)23/h6-7,24-25H,3-5,8-11H2,1-2H3.
What are the key properties of 4-chloro-5-[3-[(4-fluoro-6-methoxy-2,3-dihydro-1H-isoindol-5-yl)oxy]propoxy]-6-methoxy-2,3-dihydro-1H-isoindole?
4-chloro-5-[3-[(4-fluoro-6-methoxy-2,3-dihydro-1H-isoindol-5-yl)oxy]propoxy]-6-methoxy-2,3-dihydro-1H-isoindole has a molecular weight of 422.88 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[3-[(4-fluoro-6-methoxy-2,3-dihydro-1H-isoindol-5-yl)oxy]propoxy]-6-methoxy-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 167240823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).