2-butyl-6-[2-[[2-hydroxy-3-(2-hydroxyphenyl)phenyl]methylideneamino]ethylamino]benzo[de]isoquinoline-1,3-dione

C31H29N3O4 — CID 136695343

IUPAC2-butyl-6-[2-[[2-hydroxy-3-(2-hydroxyphenyl)phenyl]methylideneamino]ethylamino]benzo[de]isoquinoline-1,3-dione
SMILESCCCCN1C(=O)c2cccc3c(NCC/N=C/c4cccc(-c5ccccc5O)c4O)ccc(c23)C1=O
InChIInChI=1S/C31H29N3O4/c1-2-3-18-34-30(37)24-12-7-11-23-26(15-14-25(28(23)24)31(34)38)33-17-16-32-19-20-8-6-10-22(29(20)36)21-9-4-5-13-27(21)35/h4-15,19,33,35-36H,2-3,16-18H2,1H3/b32-19+
InChIKeyHMTKBSNFEYHNHT-BIZUNTBRSA-N
MW507.59 g/mol
LogP5.85
Rot. Bonds9

About 2-butyl-6-[2-[[2-hydroxy-3-(2-hydroxyphenyl)phenyl]methylideneamino]ethylamino]benzo[de]isoquinoline-1,3-dione

2-butyl-6-[2-[[2-hydroxy-3-(2-hydroxyphenyl)phenyl]methylideneamino]ethylamino]benzo[de]isoquinoline-1,3-dione (PubChem CID 136695343) has the molecular formula C31H29N3O4 and a molecular weight of 507.59 g/mol. Its IUPAC name is 2-butyl-6-[2-[[2-hydroxy-3-(2-hydroxyphenyl)phenyl]methylideneamino]ethylamino]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-butyl-6-[2-[[2-hydroxy-3-(2-hydroxyphenyl)phenyl]methylideneamino]ethylamino]benzo[de]isoquinoline-1,3-dione
PubChem CID136695343
Molecular FormulaC31H29N3O4
Molecular Weight507.59 g/mol
Exact Mass507.22
IUPAC Name2-butyl-6-[2-[[2-hydroxy-3-(2-hydroxyphenyl)phenyl]methylideneamino]ethylamino]benzo[de]isoquinoline-1,3-dione
SMILESCCCCN1C(=O)c2cccc3c(NCC/N=C/c4cccc(-c5ccccc5O)c4O)ccc(c23)C1=O
InChIInChI=1S/C31H29N3O4/c1-2-3-18-34-30(37)24-12-7-11-23-26(15-14-25(28(23)24)31(34)38)33-17-16-32-19-20-8-6-10-22(29(20)36)21-9-4-5-13-27(21)35/h4-15,19,33,35-36H,2-3,16-18H2,1H3/b32-19+
InChIKeyHMTKBSNFEYHNHT-BIZUNTBRSA-N
XLogP5.85
TPSA102.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-butyl-6-[2-[[2-hydroxy-3-(2-hydroxyphenyl)phenyl]methylideneamino]ethylamino]benzo[de]isoquinoline-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-butyl-6-[2-(pyren-1-ylmethylideneamino)ethylamino]benzo[de]isoquinoline-1,3-dione
CID 176896515
2-butyl-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione
CID 11674020
6-(2-hydroxyethylamino)-2-octylbenzo[de]isoquinoline-1,3-dione
CID 44787344
N-[2-[(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]ethyl]prop-2-enamide
CID 178067786
2-butyl-6-(2-phenylselanylethylamino)benzo[de]isoquinoline-1,3-dione
CID 70689394
2-ethyl-6-(pentylamino)benzo[de]isoquinoline-1,3-dione
CID 86178642
2-butyl-6-(butylamino)-3-sulfanylidenebenzo[de]isoquinolin-1-one
CID 102581507
6-(butylamino)-2-(3-oxobutyl)benzo[de]isoquinoline-1,3-dione
CID 149458345
8-[6-(hexadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]octanoic acid
CID 171854341
10-[6-(octylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid
CID 171854398
12-[6-(octadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]dodecanoic acid
CID 171854384
10-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid
CID 171854376

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-[2-[[2-hydroxy-3-(2-hydroxyphenyl)phenyl]methylideneamino]ethylamino]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-butyl-6-[2-[[2-hydroxy-3-(2-hydroxyphenyl)phenyl]methylideneamino]ethylamino]benzo[de]isoquinoline-1,3-dione (CID 136695343) is 2-butyl-6-[2-[[2-hydroxy-3-(2-hydroxyphenyl)phenyl]methylideneamino]ethylamino]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-butyl-6-[2-[[2-hydroxy-3-(2-hydroxyphenyl)phenyl]methylideneamino]ethylamino]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-butyl-6-[2-[[2-hydroxy-3-(2-hydroxyphenyl)phenyl]methylideneamino]ethylamino]benzo[de]isoquinoline-1,3-dione is CCCCN1C(=O)c2cccc3c(NCC/N=C/c4cccc(-c5ccccc5O)c4O)ccc(c23)C1=O.
What is the InChIKey of 2-butyl-6-[2-[[2-hydroxy-3-(2-hydroxyphenyl)phenyl]methylideneamino]ethylamino]benzo[de]isoquinoline-1,3-dione?
The InChIKey is HMTKBSNFEYHNHT-BIZUNTBRSA-N. The full InChI is InChI=1S/C31H29N3O4/c1-2-3-18-34-30(37)24-12-7-11-23-26(15-14-25(28(23)24)31(34)38)33-17-16-32-19-20-8-6-10-22(29(20)36)21-9-4-5-13-27(21)35/h4-15,19,33,35-36H,2-3,16-18H2,1H3/b32-19+.
What are the key properties of 2-butyl-6-[2-[[2-hydroxy-3-(2-hydroxyphenyl)phenyl]methylideneamino]ethylamino]benzo[de]isoquinoline-1,3-dione?
2-butyl-6-[2-[[2-hydroxy-3-(2-hydroxyphenyl)phenyl]methylideneamino]ethylamino]benzo[de]isoquinoline-1,3-dione has a molecular weight of 507.59 g/mol, XLogP of 5.85, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-[2-[[2-hydroxy-3-(2-hydroxyphenyl)phenyl]methylideneamino]ethylamino]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 136695343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).