4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-prop-2-enylbenzamide

C33H30Cl2N4O4 — CID 54393401

About 4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-prop-2-enylbenzamide

4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-prop-2-enylbenzamide (PubChem CID 54393401) has the molecular formula C33H30Cl2N4O4 and a molecular weight of 617.53 g/mol. Its IUPAC name is 4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-prop-2-enylbenzamide.

Molecular Properties

• Compound Name: 4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-prop-2-enylbenzamide
• PubChem CID: 54393401
• Molecular Formula: C33H30Cl2N4O4
• Molecular Weight: 617.53 g/mol
• Exact Mass: 616.16
• IUPAC Name: 4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-prop-2-enylbenzamide
• SMILES: C=CCNC(=O)c1ccc(C=CC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1
• InChI: InChI=1S/C33H30Cl2N4O4/c1-4-18-36-33(42)24-13-9-22(10-14-24)11-17-29(40)37-19-30(41)39(3)27-16-15-26(34)25(31(27)35)20-43-28-7-5-6-23-12-8-21(2)38-32(23)28/h4-17H,1,18-20H2,2-3H3,(H,36,42)(H,37,40)
• InChIKey: VIFYRRWODOGVMJ-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.53
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-prop-2-enylbenzamide?

The IUPAC name of 4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-prop-2-enylbenzamide (CID 54393401) is 4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-prop-2-enylbenzamide.

What is the SMILES notation for 4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-prop-2-enylbenzamide?

The canonical SMILES for 4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-prop-2-enylbenzamide is C=CCNC(=O)c1ccc(C=CC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1.

What is the InChIKey of 4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-prop-2-enylbenzamide?

The InChIKey is VIFYRRWODOGVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30Cl2N4O4/c1-4-18-36-33(42)24-13-9-22(10-14-24)11-17-29(40)37-19-30(41)39(3)27-16-15-26(34)25(31(27)35)20-43-28-7-5-6-23-12-8-21(2)38-32(23)28/h4-17H,1,18-20H2,2-3H3,(H,36,42)(H,37,40).

What are the key properties of 4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-prop-2-enylbenzamide?

4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-prop-2-enylbenzamide has a molecular weight of 617.53 g/mol, XLogP of 6.14, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 54393401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).