4-(2,4-dichlorophenyl)-3-isocyano-2-methyl-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-5-one

C23H18Cl2N2O — CID 91203133

IUPAC4-(2,4-dichlorophenyl)-3-isocyano-2-methyl-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-5-one
SMILES[C-]#[N+]C1C(C)=NC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H18Cl2N2O/c1-13-23(26-2)21(17-9-8-16(24)12-18(17)25)22-19(27-13)10-15(11-20(22)28)14-6-4-3-5-7-14/h3-9,12,15,21,23H,10-11H2,1H3
InChIKeyPYBSREOXWVLWIC-UHFFFAOYSA-N
MW409.32 g/mol
LogP6.24
Rot. Bonds2

About 4-(2,4-dichlorophenyl)-3-isocyano-2-methyl-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-5-one

4-(2,4-dichlorophenyl)-3-isocyano-2-methyl-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-5-one (PubChem CID 91203133) has the molecular formula C23H18Cl2N2O and a molecular weight of 409.32 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-3-isocyano-2-methyl-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-5-one.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-3-isocyano-2-methyl-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-5-one
PubChem CID91203133
Molecular FormulaC23H18Cl2N2O
Molecular Weight409.32 g/mol
Exact Mass408.08
IUPAC Name4-(2,4-dichlorophenyl)-3-isocyano-2-methyl-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-5-one
SMILES[C-]#[N+]C1C(C)=NC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H18Cl2N2O/c1-13-23(26-2)21(17-9-8-16(24)12-18(17)25)22-19(27-13)10-15(11-20(22)28)14-6-4-3-5-7-14/h3-9,12,15,21,23H,10-11H2,1H3
InChIKeyPYBSREOXWVLWIC-UHFFFAOYSA-N
XLogP6.24
TPSA33.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.32
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2,4-dichlorophenyl)-3-isocyano-2-methyl-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-5-one with MolForge

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Launch Full Analysis

Related Compounds

propyl (4R,7R)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088637
(4S,7S)-4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 6960684
methyl (4S,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089859
(4S,7S)-4-(4-chlorophenyl)-N-(2,6-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide
CID 7307738
2-methylpropyl (4S,7R)-4-(3-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089952
ethyl (4S,7R)-4-(4-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6966655
methyl 4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 44576540
methyl (4R,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6967779
methyl (4S,7R)-4-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7459992
2-methoxyethyl (4R,7R)-4-(4-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088696
methyl (4R,7S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 1230470
methyl (4S,7S)-7-(2-chlorophenyl)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6982274

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-3-isocyano-2-methyl-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-5-one?
The IUPAC name of 4-(2,4-dichlorophenyl)-3-isocyano-2-methyl-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-5-one (CID 91203133) is 4-(2,4-dichlorophenyl)-3-isocyano-2-methyl-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-5-one.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-3-isocyano-2-methyl-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-5-one?
The canonical SMILES for 4-(2,4-dichlorophenyl)-3-isocyano-2-methyl-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-5-one is [C-]#[N+]C1C(C)=NC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichlorophenyl)-3-isocyano-2-methyl-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-5-one?
The InChIKey is PYBSREOXWVLWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N2O/c1-13-23(26-2)21(17-9-8-16(24)12-18(17)25)22-19(27-13)10-15(11-20(22)28)14-6-4-3-5-7-14/h3-9,12,15,21,23H,10-11H2,1H3.
What are the key properties of 4-(2,4-dichlorophenyl)-3-isocyano-2-methyl-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-5-one?
4-(2,4-dichlorophenyl)-3-isocyano-2-methyl-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-5-one has a molecular weight of 409.32 g/mol, XLogP of 6.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-3-isocyano-2-methyl-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-5-one is sourced from PubChem (CID 91203133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).