7-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-5-(2-chloro-4-phosphanylphenyl)-1-(2,6-dichlorophenyl)quinolin-2-one

C30H28Cl3N2OP — CID 142155881

About 7-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-5-(2-chloro-4-phosphanylphenyl)-1-(2,6-dichlorophenyl)quinolin-2-one

7-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-5-(2-chloro-4-phosphanylphenyl)-1-(2,6-dichlorophenyl)quinolin-2-one (PubChem CID 142155881) has the molecular formula C30H28Cl3N2OP and a molecular weight of 569.90 g/mol. Its IUPAC name is 7-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-5-(2-chloro-4-phosphanylphenyl)-1-(2,6-dichlorophenyl)quinolin-2-one.

Molecular Properties

• Compound Name: 7-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-5-(2-chloro-4-phosphanylphenyl)-1-(2,6-dichlorophenyl)quinolin-2-one
• PubChem CID: 142155881
• Molecular Formula: C30H28Cl3N2OP
• Molecular Weight: 569.90 g/mol
• Exact Mass: 568.10
• IUPAC Name: 7-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-5-(2-chloro-4-phosphanylphenyl)-1-(2,6-dichlorophenyl)quinolin-2-one
• SMILES: CC(C)(C)N1CC=C(c2cc(-c3ccc(P)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1
• InChI: InChI=1S/C30H28Cl3N2OP/c1-30(2,3)34-13-11-18(12-14-34)19-15-23(21-8-7-20(37)17-26(21)33)22-9-10-28(36)35(27(22)16-19)29-24(31)5-4-6-25(29)32/h4-11,15-17H,12-14,37H2,1-3H3
• InChIKey: JIQAEPHHHFHWQA-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 25.24 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.90
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-5-(2-chloro-4-phosphanylphenyl)-1-(2,6-dichlorophenyl)quinolin-2-one?

The IUPAC name of 7-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-5-(2-chloro-4-phosphanylphenyl)-1-(2,6-dichlorophenyl)quinolin-2-one (CID 142155881) is 7-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-5-(2-chloro-4-phosphanylphenyl)-1-(2,6-dichlorophenyl)quinolin-2-one.

What is the SMILES notation for 7-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-5-(2-chloro-4-phosphanylphenyl)-1-(2,6-dichlorophenyl)quinolin-2-one?

The canonical SMILES for 7-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-5-(2-chloro-4-phosphanylphenyl)-1-(2,6-dichlorophenyl)quinolin-2-one is CC(C)(C)N1CC=C(c2cc(-c3ccc(P)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1.

What is the InChIKey of 7-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-5-(2-chloro-4-phosphanylphenyl)-1-(2,6-dichlorophenyl)quinolin-2-one?

The InChIKey is JIQAEPHHHFHWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl3N2OP/c1-30(2,3)34-13-11-18(12-14-34)19-15-23(21-8-7-20(37)17-26(21)33)22-9-10-28(36)35(27(22)16-19)29-24(31)5-4-6-25(29)32/h4-11,15-17H,12-14,37H2,1-3H3.

What are the key properties of 7-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-5-(2-chloro-4-phosphanylphenyl)-1-(2,6-dichlorophenyl)quinolin-2-one?

7-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-5-(2-chloro-4-phosphanylphenyl)-1-(2,6-dichlorophenyl)quinolin-2-one has a molecular weight of 569.90 g/mol, XLogP of 8.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-5-(2-chloro-4-phosphanylphenyl)-1-(2,6-dichlorophenyl)quinolin-2-one is sourced from PubChem (CID 142155881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).