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

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

4-[3-[[2-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 67609852) has the molecular formula C32H30Cl2N4O4 and a molecular weight of 605.52 g/mol. Its IUPAC name is 4-[3-[[2-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

Compound Name	4-[3-[[2-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
PubChem CID	67609852
Molecular Formula	C32H30Cl2N4O4
Molecular Weight	605.52 g/mol
Exact Mass	604.16
IUPAC Name	4-[3-[[2-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILES	CNC(=O)c1ccc(C=CC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(C)cc(C)nc34)c2Cl)cc1
InChI	InChI=1S/C32H30Cl2N4O4/c1-19-16-20(2)37-31-23(19)6-5-7-27(31)42-18-24-25(33)13-14-26(30(24)34)38(4)29(40)17-36-28(39)15-10-21-8-11-22(12-9-21)32(41)35-3/h5-16H,17-18H2,1-4H3,(H,35,41)(H,36,39)
InChIKey	JNAJDPOSNSPXSX-UHFFFAOYSA-N
XLogP	5.89
TPSA	100.63 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.52
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 4-[3-[[2-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 67609852) is 4-[3-[[2-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide.

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

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

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

The InChIKey is JNAJDPOSNSPXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30Cl2N4O4/c1-19-16-20(2)37-31-23(19)6-5-7-27(31)42-18-24-25(33)13-14-26(30(24)34)38(4)29(40)17-36-28(39)15-10-21-8-11-22(12-9-21)32(41)35-3/h5-16H,17-18H2,1-4H3,(H,35,41)(H,36,39).

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

4-[3-[[2-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 605.52 g/mol, XLogP of 5.89, 9 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-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 67609852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).