1-[[3-[[4-[(E)-2-chloro-1-(ethylideneamino)prop-1-enyl]-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one

C29H26ClF3N4O3 — CID 89018067

About 1-[[3-[[4-[(E)-2-chloro-1-(ethylideneamino)prop-1-enyl]-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one

1-[[3-[[4-[(E)-2-chloro-1-(ethylideneamino)prop-1-enyl]-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one (PubChem CID 89018067) has the molecular formula C29H26ClF3N4O3 and a molecular weight of 571.00 g/mol. Its IUPAC name is 1-[[3-[[4-[(E)-2-chloro-1-(ethylideneamino)prop-1-enyl]-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 1-[[3-[[4-[(E)-2-chloro-1-(ethylideneamino)prop-1-enyl]-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
• PubChem CID: 89018067
• Molecular Formula: C29H26ClF3N4O3
• Molecular Weight: 571.00 g/mol
• Exact Mass: 570.16
• IUPAC Name: 1-[[3-[[4-[(E)-2-chloro-1-(ethylideneamino)prop-1-enyl]-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
• SMILES: C/C=N/C(=C(\C)Cl)c1cc(C)nc2c(OCc3c(OC)ccnc3Cn3cccc(C(F)(F)F)c3=O)cccc12
• InChI: InChI=1S/C29H26ClF3N4O3/c1-5-34-26(18(3)30)20-14-17(2)36-27-19(20)8-6-10-25(27)40-16-21-23(35-12-11-24(21)39-4)15-37-13-7-9-22(28(37)38)29(31,32)33/h5-14H,15-16H2,1-4H3/b26-18+,34-5+
• InChIKey: NWTBCCYLDAMCHT-QFYWYUSKSA-N
• XLogP: 6.77
• TPSA: 78.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.00
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[4-[(E)-2-chloro-1-(ethylideneamino)prop-1-enyl]-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?

The IUPAC name of 1-[[3-[[4-[(E)-2-chloro-1-(ethylideneamino)prop-1-enyl]-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one (CID 89018067) is 1-[[3-[[4-[(E)-2-chloro-1-(ethylideneamino)prop-1-enyl]-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one.

What is the SMILES notation for 1-[[3-[[4-[(E)-2-chloro-1-(ethylideneamino)prop-1-enyl]-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?

The canonical SMILES for 1-[[3-[[4-[(E)-2-chloro-1-(ethylideneamino)prop-1-enyl]-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one is C/C=N/C(=C(\C)Cl)c1cc(C)nc2c(OCc3c(OC)ccnc3Cn3cccc(C(F)(F)F)c3=O)cccc12.

What is the InChIKey of 1-[[3-[[4-[(E)-2-chloro-1-(ethylideneamino)prop-1-enyl]-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?

The InChIKey is NWTBCCYLDAMCHT-QFYWYUSKSA-N. The full InChI is InChI=1S/C29H26ClF3N4O3/c1-5-34-26(18(3)30)20-14-17(2)36-27-19(20)8-6-10-25(27)40-16-21-23(35-12-11-24(21)39-4)15-37-13-7-9-22(28(37)38)29(31,32)33/h5-14H,15-16H2,1-4H3/b26-18+,34-5+.

What are the key properties of 1-[[3-[[4-[(E)-2-chloro-1-(ethylideneamino)prop-1-enyl]-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?

1-[[3-[[4-[(E)-2-chloro-1-(ethylideneamino)prop-1-enyl]-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 571.00 g/mol, XLogP of 6.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[[4-[(E)-2-chloro-1-(ethylideneamino)prop-1-enyl]-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 89018067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).