3-acetyl-4-(3,4-dichlorophenyl)-2-ethyl-1,4-dihydrobenzo[g]quinoline-5,10-dione

C23H17Cl2NO3 — CID 144558561

IUPAC3-acetyl-4-(3,4-dichlorophenyl)-2-ethyl-1,4-dihydrobenzo[g]quinoline-5,10-dione
SMILESCCC1=C(C(C)=O)C(c2ccc(Cl)c(Cl)c2)C2=C(N1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H17Cl2NO3/c1-3-17-18(11(2)27)19(12-8-9-15(24)16(25)10-12)20-21(26-17)23(29)14-7-5-4-6-13(14)22(20)28/h4-10,19,26H,3H2,1-2H3
InChIKeyFEXVPZNLBMMMIR-UHFFFAOYSA-N
MW426.30 g/mol
LogP5.27
Rot. Bonds3

About 3-acetyl-4-(3,4-dichlorophenyl)-2-ethyl-1,4-dihydrobenzo[g]quinoline-5,10-dione

3-acetyl-4-(3,4-dichlorophenyl)-2-ethyl-1,4-dihydrobenzo[g]quinoline-5,10-dione (PubChem CID 144558561) has the molecular formula C23H17Cl2NO3 and a molecular weight of 426.30 g/mol. Its IUPAC name is 3-acetyl-4-(3,4-dichlorophenyl)-2-ethyl-1,4-dihydrobenzo[g]quinoline-5,10-dione.

Molecular Properties

Compound Name3-acetyl-4-(3,4-dichlorophenyl)-2-ethyl-1,4-dihydrobenzo[g]quinoline-5,10-dione
PubChem CID144558561
Molecular FormulaC23H17Cl2NO3
Molecular Weight426.30 g/mol
Exact Mass425.06
IUPAC Name3-acetyl-4-(3,4-dichlorophenyl)-2-ethyl-1,4-dihydrobenzo[g]quinoline-5,10-dione
SMILESCCC1=C(C(C)=O)C(c2ccc(Cl)c(Cl)c2)C2=C(N1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H17Cl2NO3/c1-3-17-18(11(2)27)19(12-8-9-15(24)16(25)10-12)20-21(26-17)23(29)14-7-5-4-6-13(14)22(20)28/h4-10,19,26H,3H2,1-2H3
InChIKeyFEXVPZNLBMMMIR-UHFFFAOYSA-N
XLogP5.27
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.30
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-(3,4-dichlorophenyl)-2-ethyl-1,4-dihydrobenzo[g]quinoline-5,10-dione?
The IUPAC name of 3-acetyl-4-(3,4-dichlorophenyl)-2-ethyl-1,4-dihydrobenzo[g]quinoline-5,10-dione (CID 144558561) is 3-acetyl-4-(3,4-dichlorophenyl)-2-ethyl-1,4-dihydrobenzo[g]quinoline-5,10-dione.
What is the SMILES notation for 3-acetyl-4-(3,4-dichlorophenyl)-2-ethyl-1,4-dihydrobenzo[g]quinoline-5,10-dione?
The canonical SMILES for 3-acetyl-4-(3,4-dichlorophenyl)-2-ethyl-1,4-dihydrobenzo[g]quinoline-5,10-dione is CCC1=C(C(C)=O)C(c2ccc(Cl)c(Cl)c2)C2=C(N1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-acetyl-4-(3,4-dichlorophenyl)-2-ethyl-1,4-dihydrobenzo[g]quinoline-5,10-dione?
The InChIKey is FEXVPZNLBMMMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2NO3/c1-3-17-18(11(2)27)19(12-8-9-15(24)16(25)10-12)20-21(26-17)23(29)14-7-5-4-6-13(14)22(20)28/h4-10,19,26H,3H2,1-2H3.
What are the key properties of 3-acetyl-4-(3,4-dichlorophenyl)-2-ethyl-1,4-dihydrobenzo[g]quinoline-5,10-dione?
3-acetyl-4-(3,4-dichlorophenyl)-2-ethyl-1,4-dihydrobenzo[g]quinoline-5,10-dione has a molecular weight of 426.30 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-(3,4-dichlorophenyl)-2-ethyl-1,4-dihydrobenzo[g]quinoline-5,10-dione is sourced from PubChem (CID 144558561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).