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

C33H32Cl2N4O4 — CID 22112974

IUPAC4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-ethyl-N-methylbenzamide
SMILESCCN(C)C(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1
InChIInChI=1S/C33H32Cl2N4O4/c1-5-38(3)33(42)24-14-10-22(11-15-24)12-18-29(40)36-19-30(41)39(4)27-17-16-26(34)25(31(27)35)20-43-28-8-6-7-23-13-9-21(2)37-32(23)28/h6-18H,5,19-20H2,1-4H3,(H,36,40)/b18-12+
InChIKeyWBJPJQXJGXOYDV-LDADJPATSA-N
MW619.55 g/mol
LogP6.31
Rot. Bonds10

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

4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-ethyl-N-methylbenzamide (PubChem CID 22112974) has the molecular formula C33H32Cl2N4O4 and a molecular weight of 619.55 g/mol. Its IUPAC name is 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-ethyl-N-methylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-ethyl-N-methylbenzamide
PubChem CID22112974
Molecular FormulaC33H32Cl2N4O4
Molecular Weight619.55 g/mol
Exact Mass618.18
IUPAC Name4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-ethyl-N-methylbenzamide
SMILESCCN(C)C(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1
InChIInChI=1S/C33H32Cl2N4O4/c1-5-38(3)33(42)24-14-10-22(11-15-24)12-18-29(40)36-19-30(41)39(4)27-17-16-26(34)25(31(27)35)20-43-28-8-6-7-23-13-9-21(2)37-32(23)28/h6-18H,5,19-20H2,1-4H3,(H,36,40)/b18-12+
InChIKeyWBJPJQXJGXOYDV-LDADJPATSA-N
XLogP6.31
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.55
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-ethyl-N-methylbenzamide?
The IUPAC name of 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-ethyl-N-methylbenzamide (CID 22112974) is 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-ethyl-N-methylbenzamide.
What is the SMILES notation for 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-ethyl-N-methylbenzamide?
The canonical SMILES for 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-ethyl-N-methylbenzamide is CCN(C)C(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1.
What is the InChIKey of 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-ethyl-N-methylbenzamide?
The InChIKey is WBJPJQXJGXOYDV-LDADJPATSA-N. The full InChI is InChI=1S/C33H32Cl2N4O4/c1-5-38(3)33(42)24-14-10-22(11-15-24)12-18-29(40)36-19-30(41)39(4)27-17-16-26(34)25(31(27)35)20-43-28-8-6-7-23-13-9-21(2)37-32(23)28/h6-18H,5,19-20H2,1-4H3,(H,36,40)/b18-12+.
What are the key properties of 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-ethyl-N-methylbenzamide?
4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-ethyl-N-methylbenzamide has a molecular weight of 619.55 g/mol, XLogP of 6.31, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-ethyl-N-methylbenzamide is sourced from PubChem (CID 22112974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).