6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-1-(3-chloro-5-propanimidoyl-2-pyridinyl)-3,4-dihydroquinolin-2-one

C31H28Cl2N4O3 — CID 153034550

About 6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-1-(3-chloro-5-propanimidoyl-2-pyridinyl)-3,4-dihydroquinolin-2-one

6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-1-(3-chloro-5-propanimidoyl-2-pyridinyl)-3,4-dihydroquinolin-2-one (PubChem CID 153034550) has the molecular formula C31H28Cl2N4O3 and a molecular weight of 575.50 g/mol. Its IUPAC name is 6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-1-(3-chloro-5-propanimidoyl-2-pyridinyl)-3,4-dihydroquinolin-2-one.

Molecular Properties

• Compound Name: 6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-1-(3-chloro-5-propanimidoyl-2-pyridinyl)-3,4-dihydroquinolin-2-one
• PubChem CID: 153034550
• Molecular Formula: C31H28Cl2N4O3
• Molecular Weight: 575.50 g/mol
• Exact Mass: 574.15
• IUPAC Name: 6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-1-(3-chloro-5-propanimidoyl-2-pyridinyl)-3,4-dihydroquinolin-2-one
• SMILES: [H]/N=C(\CC)c1cnc(N2C(=O)CCc3cc(OCc4c(-c5c(C)cccc5Cl)noc4C4CC4)ccc32)c(Cl)c1
• InChI: InChI=1S/C31H28Cl2N4O3/c1-3-25(34)20-14-24(33)31(35-15-20)37-26-11-10-21(13-19(26)9-12-27(37)38)39-16-22-29(36-40-30(22)18-7-8-18)28-17(2)5-4-6-23(28)32/h4-6,10-11,13-15,18,34H,3,7-9,12,16H2,1-2H3/b34-25+
• InChIKey: VELZDFIPGVTSEG-YQCHCMBFSA-N
• XLogP: 8.20
• TPSA: 92.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.50
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-1-(3-chloro-5-propanimidoyl-2-pyridinyl)-3,4-dihydroquinolin-2-one?

The IUPAC name of 6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-1-(3-chloro-5-propanimidoyl-2-pyridinyl)-3,4-dihydroquinolin-2-one (CID 153034550) is 6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-1-(3-chloro-5-propanimidoyl-2-pyridinyl)-3,4-dihydroquinolin-2-one.

What is the SMILES notation for 6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-1-(3-chloro-5-propanimidoyl-2-pyridinyl)-3,4-dihydroquinolin-2-one?

The canonical SMILES for 6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-1-(3-chloro-5-propanimidoyl-2-pyridinyl)-3,4-dihydroquinolin-2-one is [H]/N=C(\CC)c1cnc(N2C(=O)CCc3cc(OCc4c(-c5c(C)cccc5Cl)noc4C4CC4)ccc32)c(Cl)c1.

What is the InChIKey of 6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-1-(3-chloro-5-propanimidoyl-2-pyridinyl)-3,4-dihydroquinolin-2-one?

The InChIKey is VELZDFIPGVTSEG-YQCHCMBFSA-N. The full InChI is InChI=1S/C31H28Cl2N4O3/c1-3-25(34)20-14-24(33)31(35-15-20)37-26-11-10-21(13-19(26)9-12-27(37)38)39-16-22-29(36-40-30(22)18-7-8-18)28-17(2)5-4-6-23(28)32/h4-6,10-11,13-15,18,34H,3,7-9,12,16H2,1-2H3/b34-25+.

What are the key properties of 6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-1-(3-chloro-5-propanimidoyl-2-pyridinyl)-3,4-dihydroquinolin-2-one?

6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-1-(3-chloro-5-propanimidoyl-2-pyridinyl)-3,4-dihydroquinolin-2-one has a molecular weight of 575.50 g/mol, XLogP of 8.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-1-(3-chloro-5-propanimidoyl-2-pyridinyl)-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 153034550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).