(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

C30H24Cl2F3N3O3 — CID 67578301

About (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 67578301) has the molecular formula C30H24Cl2F3N3O3 and a molecular weight of 602.44 g/mol. Its IUPAC name is (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 67578301
• Molecular Formula: C30H24Cl2F3N3O3
• Molecular Weight: 602.44 g/mol
• Exact Mass: 601.11
• IUPAC Name: (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: Cc1nc2ccccc2cc1OCc1c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c2cccc(C(F)(F)F)c2)c1Cl
• InChI: InChI=1S/C30H24Cl2F3N3O3/c1-18-26(15-20-7-3-4-9-24(20)37-18)41-17-22-23(31)11-12-25(29(22)32)38(2)28(40)16-36-27(39)13-10-19-6-5-8-21(14-19)30(33,34)35/h3-15H,16-17H2,1-2H3,(H,36,39)/b13-10+
• InChIKey: PAIVFBWYVYJKES-JLHYYAGUSA-N
• XLogP: 7.24
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.44
LogP ≤ 5	7.24
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 (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 67578301) is (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is Cc1nc2ccccc2cc1OCc1c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c2cccc(C(F)(F)F)c2)c1Cl.

What is the InChIKey of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is PAIVFBWYVYJKES-JLHYYAGUSA-N. The full InChI is InChI=1S/C30H24Cl2F3N3O3/c1-18-26(15-20-7-3-4-9-24(20)37-18)41-17-22-23(31)11-12-25(29(22)32)38(2)28(40)16-36-27(39)13-10-19-6-5-8-21(14-19)30(33,34)35/h3-15H,16-17H2,1-2H3,(H,36,39)/b13-10+.

What are the key properties of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?

(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 602.44 g/mol, XLogP of 7.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 67578301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).