2-[2-butyl-1-[4-(quinolin-2-ylmethoxy)phenyl]hexoxy]isoindole-1,3-dione

C34H36N2O4 — CID 11800504

IUPAC2-[2-butyl-1-[4-(quinolin-2-ylmethoxy)phenyl]hexoxy]isoindole-1,3-dione
SMILESCCCCC(CCCC)C(ON1C(=O)c2ccccc2C1=O)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C34H36N2O4/c1-3-5-11-25(12-6-4-2)32(40-36-33(37)29-14-8-9-15-30(29)34(36)38)26-18-21-28(22-19-26)39-23-27-20-17-24-13-7-10-16-31(24)35-27/h7-10,13-22,25,32H,3-6,11-12,23H2,1-2H3
InChIKeyVVCHNJBLSXTTNS-UHFFFAOYSA-N
MW536.67 g/mol
LogP8.08
Rot. Bonds13

About 2-[2-butyl-1-[4-(quinolin-2-ylmethoxy)phenyl]hexoxy]isoindole-1,3-dione

2-[2-butyl-1-[4-(quinolin-2-ylmethoxy)phenyl]hexoxy]isoindole-1,3-dione (PubChem CID 11800504) has the molecular formula C34H36N2O4 and a molecular weight of 536.67 g/mol. Its IUPAC name is 2-[2-butyl-1-[4-(quinolin-2-ylmethoxy)phenyl]hexoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-butyl-1-[4-(quinolin-2-ylmethoxy)phenyl]hexoxy]isoindole-1,3-dione
PubChem CID11800504
Molecular FormulaC34H36N2O4
Molecular Weight536.67 g/mol
Exact Mass536.27
IUPAC Name2-[2-butyl-1-[4-(quinolin-2-ylmethoxy)phenyl]hexoxy]isoindole-1,3-dione
SMILESCCCCC(CCCC)C(ON1C(=O)c2ccccc2C1=O)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C34H36N2O4/c1-3-5-11-25(12-6-4-2)32(40-36-33(37)29-14-8-9-15-30(29)34(36)38)26-18-21-28(22-19-26)39-23-27-20-17-24-13-7-10-16-31(24)35-27/h7-10,13-22,25,32H,3-6,11-12,23H2,1-2H3
InChIKeyVVCHNJBLSXTTNS-UHFFFAOYSA-N
XLogP8.08
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-butyl-1-[4-(quinolin-2-ylmethoxy)phenyl]hexoxy]isoindole-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

O-[1-[4-(quinolin-2-ylmethoxy)phenyl]nonyl]hydroxylamine
CID 10786723
N-pentyl-4-(quinolin-2-ylmethoxy)aniline
CID 19801895
CID 162335511
CID 162335511
1-[3-(quinolin-2-ylmethoxy)phenyl]hexane-1,2-diol
CID 21280540
2-[1-[3-cyclohexyl-4-(quinolin-2-ylmethoxy)phenyl]propoxy]isoindole-1,3-dione
CID 139896166
O-[2-phenyl-1-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]hydroxylamine
CID 11793527
2-[[4-[(4-propylphenyl)methoxy]phenoxy]methyl]quinoline
CID 57057623
2-methyl-1-[3-(quinolin-2-ylmethoxy)phenyl]hexan-1-ol
CID 14349128
N-[4-(quinolin-2-ylmethoxy)phenyl]acetamide
CID 2747568
quinolin-2-ylmethanol;2-(quinolin-2-ylmethoxy)isoindole-1,3-dione
CID 162125070
3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioic S-acid
CID 19069087
N-methyl-1-[5-(quinolin-2-ylmethoxy)-2-pyridinyl]methanamine
CID 79781813

Frequently Asked Questions

What is the IUPAC name of 2-[2-butyl-1-[4-(quinolin-2-ylmethoxy)phenyl]hexoxy]isoindole-1,3-dione?
The IUPAC name of 2-[2-butyl-1-[4-(quinolin-2-ylmethoxy)phenyl]hexoxy]isoindole-1,3-dione (CID 11800504) is 2-[2-butyl-1-[4-(quinolin-2-ylmethoxy)phenyl]hexoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-butyl-1-[4-(quinolin-2-ylmethoxy)phenyl]hexoxy]isoindole-1,3-dione?
The canonical SMILES for 2-[2-butyl-1-[4-(quinolin-2-ylmethoxy)phenyl]hexoxy]isoindole-1,3-dione is CCCCC(CCCC)C(ON1C(=O)c2ccccc2C1=O)c1ccc(OCc2ccc3ccccc3n2)cc1.
What is the InChIKey of 2-[2-butyl-1-[4-(quinolin-2-ylmethoxy)phenyl]hexoxy]isoindole-1,3-dione?
The InChIKey is VVCHNJBLSXTTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O4/c1-3-5-11-25(12-6-4-2)32(40-36-33(37)29-14-8-9-15-30(29)34(36)38)26-18-21-28(22-19-26)39-23-27-20-17-24-13-7-10-16-31(24)35-27/h7-10,13-22,25,32H,3-6,11-12,23H2,1-2H3.
What are the key properties of 2-[2-butyl-1-[4-(quinolin-2-ylmethoxy)phenyl]hexoxy]isoindole-1,3-dione?
2-[2-butyl-1-[4-(quinolin-2-ylmethoxy)phenyl]hexoxy]isoindole-1,3-dione has a molecular weight of 536.67 g/mol, XLogP of 8.08, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-butyl-1-[4-(quinolin-2-ylmethoxy)phenyl]hexoxy]isoindole-1,3-dione is sourced from PubChem (CID 11800504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).