[1-(2,4-dichloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate

C27H22Cl2N2O4 — CID 23888270

IUPAC[1-(2,4-dichloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
SMILESCCC(OC(=O)c1c(-c2ccccc2)c2ccccc2c(=O)n1C)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H22Cl2N2O4/c1-3-22(25(32)30-21-14-13-17(28)15-20(21)29)35-27(34)24-23(16-9-5-4-6-10-16)18-11-7-8-12-19(18)26(33)31(24)2/h4-15,22H,3H2,1-2H3,(H,30,32)
InChIKeyGPILCRDOIUGYDS-UHFFFAOYSA-N
MW509.39 g/mol
LogP6.09
Rot. Bonds6

About [1-(2,4-dichloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate

[1-(2,4-dichloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate (PubChem CID 23888270) has the molecular formula C27H22Cl2N2O4 and a molecular weight of 509.39 g/mol. Its IUPAC name is [1-(2,4-dichloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate.

Molecular Properties

Compound Name[1-(2,4-dichloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
PubChem CID23888270
Molecular FormulaC27H22Cl2N2O4
Molecular Weight509.39 g/mol
Exact Mass508.10
IUPAC Name[1-(2,4-dichloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
SMILESCCC(OC(=O)c1c(-c2ccccc2)c2ccccc2c(=O)n1C)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H22Cl2N2O4/c1-3-22(25(32)30-21-14-13-17(28)15-20(21)29)35-27(34)24-23(16-9-5-4-6-10-16)18-11-7-8-12-19(18)26(33)31(24)2/h4-15,22H,3H2,1-2H3,(H,30,32)
InChIKeyGPILCRDOIUGYDS-UHFFFAOYSA-N
XLogP6.09
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.39
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
The IUPAC name of [1-(2,4-dichloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate (CID 23888270) is [1-(2,4-dichloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate.
What is the SMILES notation for [1-(2,4-dichloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
The canonical SMILES for [1-(2,4-dichloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate is CCC(OC(=O)c1c(-c2ccccc2)c2ccccc2c(=O)n1C)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of [1-(2,4-dichloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
The InChIKey is GPILCRDOIUGYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N2O4/c1-3-22(25(32)30-21-14-13-17(28)15-20(21)29)35-27(34)24-23(16-9-5-4-6-10-16)18-11-7-8-12-19(18)26(33)31(24)2/h4-15,22H,3H2,1-2H3,(H,30,32).
What are the key properties of [1-(2,4-dichloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
[1-(2,4-dichloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate has a molecular weight of 509.39 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dichloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate is sourced from PubChem (CID 23888270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).