4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-ethynylphenyl)butanamide

C24H18N2O3 — CID 46540809

IUPAC4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-ethynylphenyl)butanamide
SMILESC#Cc1cccc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c1
InChIInChI=1S/C24H18N2O3/c1-2-16-7-3-10-18(15-16)25-21(27)13-6-14-26-23(28)19-11-4-8-17-9-5-12-20(22(17)19)24(26)29/h1,3-5,7-12,15H,6,13-14H2,(H,25,27)
InChIKeyBNPMDGJJVPWYDZ-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.84
Rot. Bonds5

About 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-ethynylphenyl)butanamide

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-ethynylphenyl)butanamide (PubChem CID 46540809) has the molecular formula C24H18N2O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-ethynylphenyl)butanamide.

Molecular Properties

Compound Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-ethynylphenyl)butanamide
PubChem CID46540809
Molecular FormulaC24H18N2O3
Molecular Weight382.42 g/mol
Exact Mass382.13
IUPAC Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-ethynylphenyl)butanamide
SMILESC#Cc1cccc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c1
InChIInChI=1S/C24H18N2O3/c1-2-16-7-3-10-18(15-16)25-21(27)13-6-14-26-23(28)19-11-4-8-17-9-5-12-20(22(17)19)24(26)29/h1,3-5,7-12,15H,6,13-14H2,(H,25,27)
InChIKeyBNPMDGJJVPWYDZ-UHFFFAOYSA-N
XLogP3.84
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-cyanophenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 46797444
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pyridin-3-ylbutanamide
CID 2860847
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(9H-fluoren-2-yl)butanamide
CID 39864050
N-(3-bromophenyl)-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide
CID 3373334
4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-2-methylbenzamide
CID 56517069
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-(2-methylpropanoylamino)phenyl]butanamide
CID 42120764
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-quinolin-3-ylbutanamide
CID 31030912
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-methylsulfonylphenyl)butanamide
CID 26239284
6-(3-ethynylanilino)-6-oxohexanoic acid
CID 43529234
N-[4-(cyclopropylcarbamoylamino)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 55531748
N-(4-chloro-2-methylphenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 7914697

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-ethynylphenyl)butanamide?
The IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-ethynylphenyl)butanamide (CID 46540809) is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-ethynylphenyl)butanamide.
What is the SMILES notation for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-ethynylphenyl)butanamide?
The canonical SMILES for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-ethynylphenyl)butanamide is C#Cc1cccc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c1.
What is the InChIKey of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-ethynylphenyl)butanamide?
The InChIKey is BNPMDGJJVPWYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O3/c1-2-16-7-3-10-18(15-16)25-21(27)13-6-14-26-23(28)19-11-4-8-17-9-5-12-20(22(17)19)24(26)29/h1,3-5,7-12,15H,6,13-14H2,(H,25,27).
What are the key properties of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-ethynylphenyl)butanamide?
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-ethynylphenyl)butanamide has a molecular weight of 382.42 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-ethynylphenyl)butanamide is sourced from PubChem (CID 46540809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).