2-[[4-butoxy-6,7-dichloro-2-(2-methoxyethyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione

C25H24Cl2N2O5 — CID 22175982

IUPAC2-[[4-butoxy-6,7-dichloro-2-(2-methoxyethyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione
SMILESCCCCOc1c(CN2C(=O)c3ccccc3C2=O)n(CCOC)c(=O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C25H24Cl2N2O5/c1-3-4-10-34-22-17-12-19(26)20(27)13-18(17)25(32)28(9-11-33-2)21(22)14-29-23(30)15-7-5-6-8-16(15)24(29)31/h5-8,12-13H,3-4,9-11,14H2,1-2H3
InChIKeyKUMMWQBUBGCCPY-UHFFFAOYSA-N
MW503.38 g/mol
LogP4.93
Rot. Bonds9

About 2-[[4-butoxy-6,7-dichloro-2-(2-methoxyethyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione

2-[[4-butoxy-6,7-dichloro-2-(2-methoxyethyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione (PubChem CID 22175982) has the molecular formula C25H24Cl2N2O5 and a molecular weight of 503.38 g/mol. Its IUPAC name is 2-[[4-butoxy-6,7-dichloro-2-(2-methoxyethyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-butoxy-6,7-dichloro-2-(2-methoxyethyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione
PubChem CID22175982
Molecular FormulaC25H24Cl2N2O5
Molecular Weight503.38 g/mol
Exact Mass502.11
IUPAC Name2-[[4-butoxy-6,7-dichloro-2-(2-methoxyethyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione
SMILESCCCCOc1c(CN2C(=O)c3ccccc3C2=O)n(CCOC)c(=O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C25H24Cl2N2O5/c1-3-4-10-34-22-17-12-19(26)20(27)13-18(17)25(32)28(9-11-33-2)21(22)14-29-23(30)15-7-5-6-8-16(15)24(29)31/h5-8,12-13H,3-4,9-11,14H2,1-2H3
InChIKeyKUMMWQBUBGCCPY-UHFFFAOYSA-N
XLogP4.93
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.38
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[4-butoxy-6,7-dichloro-2-(2-methoxyethyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl 3,4-dichlorobenzoate
CID 1186676
2-fluorobenzyl (5,6-dichloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 1262543
3-fluorobenzyl (5,6-dichloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 1263892
(2-fluorophenyl)methyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
CID 8752141
(3-fluorophenyl)methyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
CID 8752237
(4-Fluorophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 24381142
(2,3-difluorophenyl)methyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
CID 47066840
(4-fluorophenyl)methyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
CID 51536472
(4-Fluorophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
CID 55324913
2-{2-[(4-chlorobenzyl)oxy]ethyl}-1H-isoindole-1,3(2H)-dione
CID 2226318
2-{2-[(3-chloro-5H-dibenzo[a,d]cyclohepten-5-yl)oxy]ethyl}-1H-isoindole-1,3(2H)-dione
CID 4123755
2-[4-(3,4-Dichlorophenyl)-3-(naphthalen-2-ylmethoxy)butan-2-yl]isoindole-1,3-dione
CID 19073738

Frequently Asked Questions

What is the IUPAC name of 2-[[4-butoxy-6,7-dichloro-2-(2-methoxyethyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-butoxy-6,7-dichloro-2-(2-methoxyethyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione (CID 22175982) is 2-[[4-butoxy-6,7-dichloro-2-(2-methoxyethyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-butoxy-6,7-dichloro-2-(2-methoxyethyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-butoxy-6,7-dichloro-2-(2-methoxyethyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione is CCCCOc1c(CN2C(=O)c3ccccc3C2=O)n(CCOC)c(=O)c2cc(Cl)c(Cl)cc12.
What is the InChIKey of 2-[[4-butoxy-6,7-dichloro-2-(2-methoxyethyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione?
The InChIKey is KUMMWQBUBGCCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N2O5/c1-3-4-10-34-22-17-12-19(26)20(27)13-18(17)25(32)28(9-11-33-2)21(22)14-29-23(30)15-7-5-6-8-16(15)24(29)31/h5-8,12-13H,3-4,9-11,14H2,1-2H3.
What are the key properties of 2-[[4-butoxy-6,7-dichloro-2-(2-methoxyethyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione?
2-[[4-butoxy-6,7-dichloro-2-(2-methoxyethyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione has a molecular weight of 503.38 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-butoxy-6,7-dichloro-2-(2-methoxyethyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 22175982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).