4-[(E)-3-[[2-[2,4-dichloro-3-[[4-(2-methoxyethoxy)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide

C34H34Cl2N4O6 — CID 19603486

About 4-[(E)-3-[[2-[2,4-dichloro-3-[[4-(2-methoxyethoxy)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide

4-[(E)-3-[[2-[2,4-dichloro-3-[[4-(2-methoxyethoxy)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 19603486) has the molecular formula C34H34Cl2N4O6 and a molecular weight of 665.57 g/mol. Its IUPAC name is 4-[(E)-3-[[2-[2,4-dichloro-3-[[4-(2-methoxyethoxy)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[(E)-3-[[2-[2,4-dichloro-3-[[4-(2-methoxyethoxy)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
• PubChem CID: 19603486
• Molecular Formula: C34H34Cl2N4O6
• Molecular Weight: 665.57 g/mol
• Exact Mass: 664.19
• IUPAC Name: 4-[(E)-3-[[2-[2,4-dichloro-3-[[4-(2-methoxyethoxy)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(OCCOC)cc(C)nc34)c2Cl)cc1
• InChI: InChI=1S/C34H34Cl2N4O6/c1-21-18-29(45-17-16-44-4)24-6-5-7-28(33(24)39-21)46-20-25-26(35)13-14-27(32(25)36)40(3)31(42)19-38-30(41)15-10-22-8-11-23(12-9-22)34(43)37-2/h5-15,18H,16-17,19-20H2,1-4H3,(H,37,43)(H,38,41)/b15-10+
• InChIKey: RDYFDYHRJAVERZ-XNTDXEJSSA-N
• XLogP: 5.61
• TPSA: 119.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.57
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[[2-[2,4-dichloro-3-[[4-(2-methoxyethoxy)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?

The IUPAC name of 4-[(E)-3-[[2-[2,4-dichloro-3-[[4-(2-methoxyethoxy)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 19603486) is 4-[(E)-3-[[2-[2,4-dichloro-3-[[4-(2-methoxyethoxy)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide.

What is the SMILES notation for 4-[(E)-3-[[2-[2,4-dichloro-3-[[4-(2-methoxyethoxy)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?

The canonical SMILES for 4-[(E)-3-[[2-[2,4-dichloro-3-[[4-(2-methoxyethoxy)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide is CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(OCCOC)cc(C)nc34)c2Cl)cc1.

What is the InChIKey of 4-[(E)-3-[[2-[2,4-dichloro-3-[[4-(2-methoxyethoxy)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?

The InChIKey is RDYFDYHRJAVERZ-XNTDXEJSSA-N. The full InChI is InChI=1S/C34H34Cl2N4O6/c1-21-18-29(45-17-16-44-4)24-6-5-7-28(33(24)39-21)46-20-25-26(35)13-14-27(32(25)36)40(3)31(42)19-38-30(41)15-10-22-8-11-23(12-9-22)34(43)37-2/h5-15,18H,16-17,19-20H2,1-4H3,(H,37,43)(H,38,41)/b15-10+.

What are the key properties of 4-[(E)-3-[[2-[2,4-dichloro-3-[[4-(2-methoxyethoxy)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?

4-[(E)-3-[[2-[2,4-dichloro-3-[[4-(2-methoxyethoxy)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 665.57 g/mol, XLogP of 5.61, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-[[2-[2,4-dichloro-3-[[4-(2-methoxyethoxy)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 19603486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).