N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-7-propylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C33H30Cl2F3N3O3 — CID 57010870

About N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-7-propylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-7-propylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 57010870) has the molecular formula C33H30Cl2F3N3O3 and a molecular weight of 644.52 g/mol. Its IUPAC name is N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-7-propylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-7-propylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 57010870
• Molecular Formula: C33H30Cl2F3N3O3
• Molecular Weight: 644.52 g/mol
• Exact Mass: 643.16
• IUPAC Name: N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-7-propylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: CCCc1ccc2cc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)C=Cc4ccc(C(F)(F)F)cc4)c3Cl)c(C)nc2c1
• InChI: InChI=1S/C33H30Cl2F3N3O3/c1-4-5-22-6-10-23-17-29(20(2)40-27(23)16-22)44-19-25-26(34)13-14-28(32(25)35)41(3)31(43)18-39-30(42)15-9-21-7-11-24(12-8-21)33(36,37)38/h6-17H,4-5,18-19H2,1-3H3,(H,39,42)
• InChIKey: OOHVDFNZIOJYCD-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.52
LogP ≤ 5	8.19
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 N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-7-propylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-7-propylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 57010870) is N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-7-propylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-7-propylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-7-propylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is CCCc1ccc2cc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)C=Cc4ccc(C(F)(F)F)cc4)c3Cl)c(C)nc2c1.

What is the InChIKey of N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-7-propylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is OOHVDFNZIOJYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30Cl2F3N3O3/c1-4-5-22-6-10-23-17-29(20(2)40-27(23)16-22)44-19-25-26(34)13-14-28(32(25)35)41(3)31(43)18-39-30(42)15-9-21-7-11-24(12-8-21)33(36,37)38/h6-17H,4-5,18-19H2,1-3H3,(H,39,42).

What are the key properties of N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-7-propylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-7-propylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 644.52 g/mol, XLogP of 8.19, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-7-propylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 57010870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).