N-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]furan-2-carboxamide

C28H24N2O4 — CID 4148265

IUPACN-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]furan-2-carboxamide
SMILESCc1ccc(N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2ccco2)c(C)c1
InChIInChI=1S/C28H24N2O4/c1-18-12-13-23(19(2)17-18)29(28(33)24-11-5-16-34-24)14-6-15-30-26(31)21-9-3-7-20-8-4-10-22(25(20)21)27(30)32/h3-5,7-13,16-17H,6,14-15H2,1-2H3
InChIKeyZQMGCVPSPFTDRF-UHFFFAOYSA-N
MW452.51 g/mol
LogP5.38
Rot. Bonds6

About N-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]furan-2-carboxamide

N-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]furan-2-carboxamide (PubChem CID 4148265) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]furan-2-carboxamide
PubChem CID4148265
Molecular FormulaC28H24N2O4
Molecular Weight452.51 g/mol
Exact Mass452.17
IUPAC NameN-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]furan-2-carboxamide
SMILESCc1ccc(N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2ccco2)c(C)c1
InChIInChI=1S/C28H24N2O4/c1-18-12-13-23(19(2)17-18)29(28(33)24-11-5-16-34-24)14-6-15-30-26(31)21-9-3-7-20-8-4-10-22(25(20)21)27(30)32/h3-5,7-13,16-17H,6,14-15H2,1-2H3
InChIKeyZQMGCVPSPFTDRF-UHFFFAOYSA-N
XLogP5.38
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]furan-2-carboxamide?
The IUPAC name of N-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]furan-2-carboxamide (CID 4148265) is N-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]furan-2-carboxamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]furan-2-carboxamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]furan-2-carboxamide is Cc1ccc(N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2ccco2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]furan-2-carboxamide?
The InChIKey is ZQMGCVPSPFTDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4/c1-18-12-13-23(19(2)17-18)29(28(33)24-11-5-16-34-24)14-6-15-30-26(31)21-9-3-7-20-8-4-10-22(25(20)21)27(30)32/h3-5,7-13,16-17H,6,14-15H2,1-2H3.
What are the key properties of N-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]furan-2-carboxamide?
N-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]furan-2-carboxamide has a molecular weight of 452.51 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]furan-2-carboxamide is sourced from PubChem (CID 4148265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).