(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(6-ethoxy-3-pyridinyl)prop-2-enamide

C30H28Cl2N4O4 — CID 67770771

About (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(6-ethoxy-3-pyridinyl)prop-2-enamide

(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(6-ethoxy-3-pyridinyl)prop-2-enamide (PubChem CID 67770771) has the molecular formula C30H28Cl2N4O4 and a molecular weight of 579.48 g/mol. Its IUPAC name is (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(6-ethoxy-3-pyridinyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(6-ethoxy-3-pyridinyl)prop-2-enamide
• PubChem CID: 67770771
• Molecular Formula: C30H28Cl2N4O4
• Molecular Weight: 579.48 g/mol
• Exact Mass: 578.15
• IUPAC Name: (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(6-ethoxy-3-pyridinyl)prop-2-enamide
• SMILES: CCOc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cn1
• InChI: InChI=1S/C30H28Cl2N4O4/c1-4-39-27-15-10-20(16-34-27)9-14-26(37)33-17-28(38)36(3)24-13-12-23(31)22(29(24)32)18-40-25-7-5-6-21-11-8-19(2)35-30(21)25/h5-16H,4,17-18H2,1-3H3,(H,33,37)/b14-9+
• InChIKey: ODTSTXSIQSJMJC-NTEUORMPSA-N
• XLogP: 6.02
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.48
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(6-ethoxy-3-pyridinyl)prop-2-enamide?

The IUPAC name of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(6-ethoxy-3-pyridinyl)prop-2-enamide (CID 67770771) is (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(6-ethoxy-3-pyridinyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(6-ethoxy-3-pyridinyl)prop-2-enamide?

The canonical SMILES for (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(6-ethoxy-3-pyridinyl)prop-2-enamide is CCOc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cn1.

What is the InChIKey of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(6-ethoxy-3-pyridinyl)prop-2-enamide?

The InChIKey is ODTSTXSIQSJMJC-NTEUORMPSA-N. The full InChI is InChI=1S/C30H28Cl2N4O4/c1-4-39-27-15-10-20(16-34-27)9-14-26(37)33-17-28(38)36(3)24-13-12-23(31)22(29(24)32)18-40-25-7-5-6-21-11-8-19(2)35-30(21)25/h5-16H,4,17-18H2,1-3H3,(H,33,37)/b14-9+.

What are the key properties of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(6-ethoxy-3-pyridinyl)prop-2-enamide?

(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(6-ethoxy-3-pyridinyl)prop-2-enamide has a molecular weight of 579.48 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(6-ethoxy-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 67770771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).