4-(4-chlorobenzoyl)-1-[(2,6-dichlorophenyl)methyl]-3-methyl-3H-quinoxalin-2-one

C23H17Cl3N2O2 — CID 4263091

IUPAC4-(4-chlorobenzoyl)-1-[(2,6-dichlorophenyl)methyl]-3-methyl-3H-quinoxalin-2-one
SMILESCC1C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc2N1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H17Cl3N2O2/c1-14-22(29)27(13-17-18(25)5-4-6-19(17)26)20-7-2-3-8-21(20)28(14)23(30)15-9-11-16(24)12-10-15/h2-12,14H,13H2,1H3
InChIKeyGBYADQUABQFRKQ-UHFFFAOYSA-N
MW459.76 g/mol
LogP6.23
Rot. Bonds3

About 4-(4-chlorobenzoyl)-1-[(2,6-dichlorophenyl)methyl]-3-methyl-3H-quinoxalin-2-one

4-(4-chlorobenzoyl)-1-[(2,6-dichlorophenyl)methyl]-3-methyl-3H-quinoxalin-2-one (PubChem CID 4263091) has the molecular formula C23H17Cl3N2O2 and a molecular weight of 459.76 g/mol. Its IUPAC name is 4-(4-chlorobenzoyl)-1-[(2,6-dichlorophenyl)methyl]-3-methyl-3H-quinoxalin-2-one.

Molecular Properties

Compound Name4-(4-chlorobenzoyl)-1-[(2,6-dichlorophenyl)methyl]-3-methyl-3H-quinoxalin-2-one
PubChem CID4263091
Molecular FormulaC23H17Cl3N2O2
Molecular Weight459.76 g/mol
Exact Mass458.04
IUPAC Name4-(4-chlorobenzoyl)-1-[(2,6-dichlorophenyl)methyl]-3-methyl-3H-quinoxalin-2-one
SMILESCC1C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc2N1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H17Cl3N2O2/c1-14-22(29)27(13-17-18(25)5-4-6-19(17)26)20-7-2-3-8-21(20)28(14)23(30)15-9-11-16(24)12-10-15/h2-12,14H,13H2,1H3
InChIKeyGBYADQUABQFRKQ-UHFFFAOYSA-N
XLogP6.23
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.76
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobenzoyl)-1-[(2,6-dichlorophenyl)methyl]-3-methyl-3H-quinoxalin-2-one?
The IUPAC name of 4-(4-chlorobenzoyl)-1-[(2,6-dichlorophenyl)methyl]-3-methyl-3H-quinoxalin-2-one (CID 4263091) is 4-(4-chlorobenzoyl)-1-[(2,6-dichlorophenyl)methyl]-3-methyl-3H-quinoxalin-2-one.
What is the SMILES notation for 4-(4-chlorobenzoyl)-1-[(2,6-dichlorophenyl)methyl]-3-methyl-3H-quinoxalin-2-one?
The canonical SMILES for 4-(4-chlorobenzoyl)-1-[(2,6-dichlorophenyl)methyl]-3-methyl-3H-quinoxalin-2-one is CC1C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc2N1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorobenzoyl)-1-[(2,6-dichlorophenyl)methyl]-3-methyl-3H-quinoxalin-2-one?
The InChIKey is GBYADQUABQFRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl3N2O2/c1-14-22(29)27(13-17-18(25)5-4-6-19(17)26)20-7-2-3-8-21(20)28(14)23(30)15-9-11-16(24)12-10-15/h2-12,14H,13H2,1H3.
What are the key properties of 4-(4-chlorobenzoyl)-1-[(2,6-dichlorophenyl)methyl]-3-methyl-3H-quinoxalin-2-one?
4-(4-chlorobenzoyl)-1-[(2,6-dichlorophenyl)methyl]-3-methyl-3H-quinoxalin-2-one has a molecular weight of 459.76 g/mol, XLogP of 6.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobenzoyl)-1-[(2,6-dichlorophenyl)methyl]-3-methyl-3H-quinoxalin-2-one is sourced from PubChem (CID 4263091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).