2-butyl-6,7-bis[2-(2-hydroxyethoxy)ethoxy]benzo[de]isoquinoline-1,3-dione

C24H31NO8 — CID 154951951

IUPAC2-butyl-6,7-bis[2-(2-hydroxyethoxy)ethoxy]benzo[de]isoquinoline-1,3-dione
SMILESCCCCN1C(=O)c2ccc(OCCOCCO)c3c(OCCOCCO)ccc(c23)C1=O
InChIInChI=1S/C24H31NO8/c1-2-3-8-25-23(28)17-4-6-19(32-15-13-30-11-9-26)22-20(33-16-14-31-12-10-27)7-5-18(21(17)22)24(25)29/h4-7,26-27H,2-3,8-16H2,1H3
InChIKeySGGNHWDLHUZBAC-UHFFFAOYSA-N
MW461.51 g/mol
LogP2.01
Rot. Bonds15

About 2-butyl-6,7-bis[2-(2-hydroxyethoxy)ethoxy]benzo[de]isoquinoline-1,3-dione

2-butyl-6,7-bis[2-(2-hydroxyethoxy)ethoxy]benzo[de]isoquinoline-1,3-dione (PubChem CID 154951951) has the molecular formula C24H31NO8 and a molecular weight of 461.51 g/mol. Its IUPAC name is 2-butyl-6,7-bis[2-(2-hydroxyethoxy)ethoxy]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-butyl-6,7-bis[2-(2-hydroxyethoxy)ethoxy]benzo[de]isoquinoline-1,3-dione
PubChem CID154951951
Molecular FormulaC24H31NO8
Molecular Weight461.51 g/mol
Exact Mass461.20
IUPAC Name2-butyl-6,7-bis[2-(2-hydroxyethoxy)ethoxy]benzo[de]isoquinoline-1,3-dione
SMILESCCCCN1C(=O)c2ccc(OCCOCCO)c3c(OCCOCCO)ccc(c23)C1=O
InChIInChI=1S/C24H31NO8/c1-2-3-8-25-23(28)17-4-6-19(32-15-13-30-11-9-26)22-20(33-16-14-31-12-10-27)7-5-18(21(17)22)24(25)29/h4-7,26-27H,2-3,8-16H2,1H3
InChIKeySGGNHWDLHUZBAC-UHFFFAOYSA-N
XLogP2.01
TPSA114.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7,18-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 58107132
7,18-dibutyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 139206036
butyl 7-butoxy-16-dodecyl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5-carboxylate
CID 135234468
6-(3-aminopropoxy)-2-butylbenzo[de]isoquinoline-1,3-dione
CID 132536505
11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-7,18-di(tridecan-7-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 118699469
7-butyl-18-methyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 20683575
6,13-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 102139603
2-[6-methoxy-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate
CID 137492140
7,22-dihexyl-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 101144513
7,18-dihexyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 12662880
11,30-dihexyl-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone
CID 101445919
6-[2-(2-hydroxyethoxy)ethyl]-13-(2-hydroxypropylamino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 118199020

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6,7-bis[2-(2-hydroxyethoxy)ethoxy]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-butyl-6,7-bis[2-(2-hydroxyethoxy)ethoxy]benzo[de]isoquinoline-1,3-dione (CID 154951951) is 2-butyl-6,7-bis[2-(2-hydroxyethoxy)ethoxy]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-butyl-6,7-bis[2-(2-hydroxyethoxy)ethoxy]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-butyl-6,7-bis[2-(2-hydroxyethoxy)ethoxy]benzo[de]isoquinoline-1,3-dione is CCCCN1C(=O)c2ccc(OCCOCCO)c3c(OCCOCCO)ccc(c23)C1=O.
What is the InChIKey of 2-butyl-6,7-bis[2-(2-hydroxyethoxy)ethoxy]benzo[de]isoquinoline-1,3-dione?
The InChIKey is SGGNHWDLHUZBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO8/c1-2-3-8-25-23(28)17-4-6-19(32-15-13-30-11-9-26)22-20(33-16-14-31-12-10-27)7-5-18(21(17)22)24(25)29/h4-7,26-27H,2-3,8-16H2,1H3.
What are the key properties of 2-butyl-6,7-bis[2-(2-hydroxyethoxy)ethoxy]benzo[de]isoquinoline-1,3-dione?
2-butyl-6,7-bis[2-(2-hydroxyethoxy)ethoxy]benzo[de]isoquinoline-1,3-dione has a molecular weight of 461.51 g/mol, XLogP of 2.01, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6,7-bis[2-(2-hydroxyethoxy)ethoxy]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 154951951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).