2-chloro-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-phenoxyphenyl)benzamide

C34H25ClN2O4 — CID 46496504

IUPAC2-chloro-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-phenoxyphenyl)benzamide
SMILESO=C1c2cccc3cccc(c23)C(=O)N1CCCN(C(=O)c1ccccc1Cl)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C34H25ClN2O4/c35-30-16-5-4-13-27(30)32(38)36(24-17-19-26(20-18-24)41-25-11-2-1-3-12-25)21-8-22-37-33(39)28-14-6-9-23-10-7-15-29(31(23)28)34(37)40/h1-7,9-20H,8,21-22H2
InChIKeyGAZLCWLXRIBKQV-UHFFFAOYSA-N
MW561.04 g/mol
LogP7.62
Rot. Bonds8

About 2-chloro-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-phenoxyphenyl)benzamide

2-chloro-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-phenoxyphenyl)benzamide (PubChem CID 46496504) has the molecular formula C34H25ClN2O4 and a molecular weight of 561.04 g/mol. Its IUPAC name is 2-chloro-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-phenoxyphenyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-phenoxyphenyl)benzamide
PubChem CID46496504
Molecular FormulaC34H25ClN2O4
Molecular Weight561.04 g/mol
Exact Mass560.15
IUPAC Name2-chloro-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-phenoxyphenyl)benzamide
SMILESO=C1c2cccc3cccc(c23)C(=O)N1CCCN(C(=O)c1ccccc1Cl)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C34H25ClN2O4/c35-30-16-5-4-13-27(30)32(38)36(24-17-19-26(20-18-24)41-25-11-2-1-3-12-25)21-8-22-37-33(39)28-14-6-9-23-10-7-15-29(31(23)28)34(37)40/h1-7,9-20H,8,21-22H2
InChIKeyGAZLCWLXRIBKQV-UHFFFAOYSA-N
XLogP7.62
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.04
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-phenoxyphenyl)benzamide
CID 4017285
N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dinitro-N-(4-phenoxyphenyl)benzamide
CID 5126405
N-(4-chlorophenyl)-N-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-fluorobenzamide
CID 2296999
N-(4-tert-butylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-2-methoxybenzamide
CID 3918544
N-(4-chlorophenyl)-N-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-methoxybenzamide
CID 2582016
2-chloro-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(3-fluorophenyl)benzamide
CID 2342263
N-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-methoxy-N-(4-methylphenyl)benzamide
CID 4013315
N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-fluorophenyl)pyridine-3-carboxamide
CID 3423087
N-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methoxybenzamide
CID 5114854
2-[2-[4-(2-chlorobenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 2870515
2-[3-[2-[bis(2-hydroxyethyl)amino]ethyl-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]propyl]benzo[de]isoquinoline-1,3-dione
CID 44553380
2-[3-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]hexyl-methylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 16725978

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-phenoxyphenyl)benzamide?
The IUPAC name of 2-chloro-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-phenoxyphenyl)benzamide (CID 46496504) is 2-chloro-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-phenoxyphenyl)benzamide.
What is the SMILES notation for 2-chloro-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-phenoxyphenyl)benzamide?
The canonical SMILES for 2-chloro-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-phenoxyphenyl)benzamide is O=C1c2cccc3cccc(c23)C(=O)N1CCCN(C(=O)c1ccccc1Cl)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-chloro-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-phenoxyphenyl)benzamide?
The InChIKey is GAZLCWLXRIBKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25ClN2O4/c35-30-16-5-4-13-27(30)32(38)36(24-17-19-26(20-18-24)41-25-11-2-1-3-12-25)21-8-22-37-33(39)28-14-6-9-23-10-7-15-29(31(23)28)34(37)40/h1-7,9-20H,8,21-22H2.
What are the key properties of 2-chloro-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-phenoxyphenyl)benzamide?
2-chloro-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-phenoxyphenyl)benzamide has a molecular weight of 561.04 g/mol, XLogP of 7.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-phenoxyphenyl)benzamide is sourced from PubChem (CID 46496504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).