4-[(E)-3-[[2-[2,4-dichloro-3-[(4-ethoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride

C33H33Cl3N4O5 — CID 11250928

IUPAC4-[(E)-3-[[2-[2,4-dichloro-3-[(4-ethoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride
SMILESCCOc1cc(C)nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)NC)cc4)c3Cl)cccc12.Cl
InChIInChI=1S/C33H32Cl2N4O5.ClH/c1-5-43-28-17-20(2)38-32-23(28)7-6-8-27(32)44-19-24-25(34)14-15-26(31(24)35)39(4)30(41)18-37-29(40)16-11-21-9-12-22(13-10-21)33(42)36-3;/h6-17H,5,18-19H2,1-4H3,(H,36,42)(H,37,40);1H/b16-11+;
InChIKeyRASWKXRNGBWSHK-YFMOEUEHSA-N
MW672.01 g/mol
LogP6.40
Rot. Bonds11

About 4-[(E)-3-[[2-[2,4-dichloro-3-[(4-ethoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride

4-[(E)-3-[[2-[2,4-dichloro-3-[(4-ethoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride (PubChem CID 11250928) has the molecular formula C33H33Cl3N4O5 and a molecular weight of 672.01 g/mol. Its IUPAC name is 4-[(E)-3-[[2-[2,4-dichloro-3-[(4-ethoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-[(E)-3-[[2-[2,4-dichloro-3-[(4-ethoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride
PubChem CID11250928
Molecular FormulaC33H33Cl3N4O5
Molecular Weight672.01 g/mol
Exact Mass670.15
IUPAC Name4-[(E)-3-[[2-[2,4-dichloro-3-[(4-ethoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride
SMILESCCOc1cc(C)nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)NC)cc4)c3Cl)cccc12.Cl
InChIInChI=1S/C33H32Cl2N4O5.ClH/c1-5-43-28-17-20(2)38-32-23(28)7-6-8-27(32)44-19-24-25(34)14-15-26(31(24)35)39(4)30(41)18-37-29(40)16-11-21-9-12-22(13-10-21)33(42)36-3;/h6-17H,5,18-19H2,1-4H3,(H,36,42)(H,37,40);1H/b16-11+;
InChIKeyRASWKXRNGBWSHK-YFMOEUEHSA-N
XLogP6.40
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.01
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(E)-3-[[2-[2,4-dichloro-3-[(4-ethoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[[2-[2,4-dichloro-3-[(4-ethoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride?
The IUPAC name of 4-[(E)-3-[[2-[2,4-dichloro-3-[(4-ethoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride (CID 11250928) is 4-[(E)-3-[[2-[2,4-dichloro-3-[(4-ethoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride.
What is the SMILES notation for 4-[(E)-3-[[2-[2,4-dichloro-3-[(4-ethoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride?
The canonical SMILES for 4-[(E)-3-[[2-[2,4-dichloro-3-[(4-ethoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride is CCOc1cc(C)nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)NC)cc4)c3Cl)cccc12.Cl.
What is the InChIKey of 4-[(E)-3-[[2-[2,4-dichloro-3-[(4-ethoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride?
The InChIKey is RASWKXRNGBWSHK-YFMOEUEHSA-N. The full InChI is InChI=1S/C33H32Cl2N4O5.ClH/c1-5-43-28-17-20(2)38-32-23(28)7-6-8-27(32)44-19-24-25(34)14-15-26(31(24)35)39(4)30(41)18-37-29(40)16-11-21-9-12-22(13-10-21)33(42)36-3;/h6-17H,5,18-19H2,1-4H3,(H,36,42)(H,37,40);1H/b16-11+;.
What are the key properties of 4-[(E)-3-[[2-[2,4-dichloro-3-[(4-ethoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride?
4-[(E)-3-[[2-[2,4-dichloro-3-[(4-ethoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride has a molecular weight of 672.01 g/mol, XLogP of 6.40, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[[2-[2,4-dichloro-3-[(4-ethoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 11250928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).