ethyl 4-[(E)-3-[[1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]benzoate

About ethyl 4-[(E)-3-[[1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]benzoate

ethyl 4-[(E)-3-[[1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]benzoate (PubChem CID 18321876) has the molecular formula C37H31Cl2N5O4 and a molecular weight of 680.59 g/mol. Its IUPAC name is ethyl 4-[(E)-3-[[1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Name	ethyl 4-[(E)-3-[[1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]benzoate
PubChem CID	18321876
Molecular Formula	C37H31Cl2N5O4
Molecular Weight	680.59 g/mol
Exact Mass	679.18
IUPAC Name	ethyl 4-[(E)-3-[[1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]benzoate
SMILES	CCOC(=O)c1ccc(/C=C/C(=O)NCc2cccn2-c2ccc(Cl)c(COc3cccc4c(-n5ccnc5)cc(C)nc34)c2Cl)cc1
InChI	InChI=1S/C37H31Cl2N5O4/c1-3-47-37(46)26-12-9-25(10-13-26)11-16-34(45)41-21-27-6-5-18-44(27)31-15-14-30(38)29(35(31)39)22-48-33-8-4-7-28-32(43-19-17-40-23-43)20-24(2)42-36(28)33/h4-20,23H,3,21-22H2,1-2H3,(H,41,45)/b16-11+
InChIKey	JLCGRHHAKXGCET-LFIBNONCSA-N
XLogP	7.91
TPSA	100.27 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.59
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 4-[(E)-3-[[1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]benzoate?

The IUPAC name of ethyl 4-[(E)-3-[[1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]benzoate (CID 18321876) is ethyl 4-[(E)-3-[[1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]benzoate.

What is the SMILES notation for ethyl 4-[(E)-3-[[1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]benzoate?

The canonical SMILES for ethyl 4-[(E)-3-[[1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]benzoate is CCOC(=O)c1ccc(/C=C/C(=O)NCc2cccn2-c2ccc(Cl)c(COc3cccc4c(-n5ccnc5)cc(C)nc34)c2Cl)cc1.

What is the InChIKey of ethyl 4-[(E)-3-[[1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]benzoate?

The InChIKey is JLCGRHHAKXGCET-LFIBNONCSA-N. The full InChI is InChI=1S/C37H31Cl2N5O4/c1-3-47-37(46)26-12-9-25(10-13-26)11-16-34(45)41-21-27-6-5-18-44(27)31-15-14-30(38)29(35(31)39)22-48-33-8-4-7-28-32(43-19-17-40-23-43)20-24(2)42-36(28)33/h4-20,23H,3,21-22H2,1-2H3,(H,41,45)/b16-11+.

What are the key properties of ethyl 4-[(E)-3-[[1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]benzoate?

ethyl 4-[(E)-3-[[1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]benzoate has a molecular weight of 680.59 g/mol, XLogP of 7.91, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(E)-3-[[1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 18321876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).