3-[(Z)-3-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-oxoprop-1-enyl]-7-ethoxy-1H-quinolin-2-one

C30H23ClN2O3 — CID 6149670

About 3-[(Z)-3-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-oxoprop-1-enyl]-7-ethoxy-1H-quinolin-2-one

3-[(Z)-3-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-oxoprop-1-enyl]-7-ethoxy-1H-quinolin-2-one (PubChem CID 6149670) has the molecular formula C30H23ClN2O3 and a molecular weight of 494.98 g/mol. Its IUPAC name is 3-[(Z)-3-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-oxoprop-1-enyl]-7-ethoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(Z)-3-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-oxoprop-1-enyl]-7-ethoxy-1H-quinolin-2-one
• PubChem CID: 6149670
• Molecular Formula: C30H23ClN2O3
• Molecular Weight: 494.98 g/mol
• Exact Mass: 494.14
• IUPAC Name: 3-[(Z)-3-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-oxoprop-1-enyl]-7-ethoxy-1H-quinolin-2-one
• SMILES: CCOc1ccc2cc(/C=C\C(=O)c3c(C)nc4ccc(Cl)cc4c3-c3ccccc3)c(=O)[nH]c2c1
• InChI: InChI=1S/C30H23ClN2O3/c1-3-36-23-12-9-20-15-21(30(35)33-26(20)17-23)10-14-27(34)28-18(2)32-25-13-11-22(31)16-24(25)29(28)19-7-5-4-6-8-19/h4-17H,3H2,1-2H3,(H,33,35)/b14-10-
• InChIKey: OBGJLPGGQYVCGE-UVTDQMKNSA-N
• XLogP: 7.00
• TPSA: 72.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.98
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-3-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-oxoprop-1-enyl]-7-ethoxy-1H-quinolin-2-one?

The IUPAC name of 3-[(Z)-3-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-oxoprop-1-enyl]-7-ethoxy-1H-quinolin-2-one (CID 6149670) is 3-[(Z)-3-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-oxoprop-1-enyl]-7-ethoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[(Z)-3-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-oxoprop-1-enyl]-7-ethoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[(Z)-3-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-oxoprop-1-enyl]-7-ethoxy-1H-quinolin-2-one is CCOc1ccc2cc(/C=C\C(=O)c3c(C)nc4ccc(Cl)cc4c3-c3ccccc3)c(=O)[nH]c2c1.

What is the InChIKey of 3-[(Z)-3-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-oxoprop-1-enyl]-7-ethoxy-1H-quinolin-2-one?

The InChIKey is OBGJLPGGQYVCGE-UVTDQMKNSA-N. The full InChI is InChI=1S/C30H23ClN2O3/c1-3-36-23-12-9-20-15-21(30(35)33-26(20)17-23)10-14-27(34)28-18(2)32-25-13-11-22(31)16-24(25)29(28)19-7-5-4-6-8-19/h4-17H,3H2,1-2H3,(H,33,35)/b14-10-.

What are the key properties of 3-[(Z)-3-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-oxoprop-1-enyl]-7-ethoxy-1H-quinolin-2-one?

3-[(Z)-3-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-oxoprop-1-enyl]-7-ethoxy-1H-quinolin-2-one has a molecular weight of 494.98 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(Z)-3-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-oxoprop-1-enyl]-7-ethoxy-1H-quinolin-2-one is sourced from PubChem (CID 6149670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).