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

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

N-[4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]-2-methylpropanamide (PubChem CID 54037615) has the molecular formula C33H32Cl2N4O4 and a molecular weight of 619.55 g/mol. Its IUPAC name is N-[4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound Name	N-[4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]-2-methylpropanamide
PubChem CID	54037615
Molecular Formula	C33H32Cl2N4O4
Molecular Weight	619.55 g/mol
Exact Mass	618.18
IUPAC Name	N-[4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]-2-methylpropanamide
SMILES	Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)C=Cc4ccc(NC(=O)C(C)C)cc4)c3Cl)c2n1
InChI	InChI=1S/C33H32Cl2N4O4/c1-20(2)33(42)38-24-13-9-22(10-14-24)11-17-29(40)36-18-30(41)39(4)27-16-15-26(34)25(31(27)35)19-43-28-7-5-6-23-12-8-21(3)37-32(23)28/h5-17,20H,18-19H2,1-4H3,(H,36,40)(H,38,42)
InChIKey	LKBYBKYURYWQEW-UHFFFAOYSA-N
XLogP	6.82
TPSA	100.63 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.55
LogP ≤ 5	6.82
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 N-[4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]-2-methylpropanamide?

The IUPAC name of N-[4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]-2-methylpropanamide (CID 54037615) is N-[4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]-2-methylpropanamide.

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

The canonical SMILES for N-[4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]-2-methylpropanamide is Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)C=Cc4ccc(NC(=O)C(C)C)cc4)c3Cl)c2n1.

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

The InChIKey is LKBYBKYURYWQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32Cl2N4O4/c1-20(2)33(42)38-24-13-9-22(10-14-24)11-17-29(40)36-18-30(41)39(4)27-16-15-26(34)25(31(27)35)19-43-28-7-5-6-23-12-8-21(3)37-32(23)28/h5-17,20H,18-19H2,1-4H3,(H,36,40)(H,38,42).

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

N-[4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]-2-methylpropanamide has a molecular weight of 619.55 g/mol, XLogP of 6.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 54037615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).