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

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

ethyl N-acetyl-N-[4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]carbamate (PubChem CID 70179597) has the molecular formula C34H32Cl2N4O6 and a molecular weight of 663.56 g/mol. Its IUPAC name is ethyl N-acetyl-N-[4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]carbamate.

Molecular Properties

Compound Name	ethyl N-acetyl-N-[4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]carbamate
PubChem CID	70179597
Molecular Formula	C34H32Cl2N4O6
Molecular Weight	663.56 g/mol
Exact Mass	662.17
IUPAC Name	ethyl N-acetyl-N-[4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]carbamate
SMILES	CCOC(=O)N(C(C)=O)c1ccc(C=CC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1
InChI	InChI=1S/C34H32Cl2N4O6/c1-5-45-34(44)40(22(3)41)25-14-10-23(11-15-25)12-18-30(42)37-19-31(43)39(4)28-17-16-27(35)26(32(28)36)20-46-29-8-6-7-24-13-9-21(2)38-33(24)29/h6-18H,5,19-20H2,1-4H3,(H,37,42)
InChIKey	FEPGKGLCXPTXEL-UHFFFAOYSA-N
XLogP	6.73
TPSA	118.14 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.56
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of ethyl N-acetyl-N-[4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]carbamate (CID 70179597) is ethyl N-acetyl-N-[4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]carbamate.

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

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

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

The InChIKey is FEPGKGLCXPTXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32Cl2N4O6/c1-5-45-34(44)40(22(3)41)25-14-10-23(11-15-25)12-18-30(42)37-19-31(43)39(4)28-17-16-27(35)26(32(28)36)20-46-29-8-6-7-24-13-9-21(2)38-33(24)29/h6-18H,5,19-20H2,1-4H3,(H,37,42).

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

ethyl N-acetyl-N-[4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]carbamate has a molecular weight of 663.56 g/mol, XLogP of 6.73, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-acetyl-N-[4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]carbamate is sourced from PubChem (CID 70179597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).