4-[(E)-3-[3-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]anilino]-3-oxoprop-1-enyl]-N-methylbenzamide

C36H33N3O3 — CID 10626599

IUPAC4-[(E)-3-[3-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)Nc2cccc(-c3ccc(C)c(COc4cccc5ccc(C)nc45)c3C)c2)cc1
InChIInChI=1S/C36H33N3O3/c1-23-11-19-31(25(3)32(23)22-42-33-10-6-7-27-16-12-24(2)38-35(27)33)29-8-5-9-30(21-29)39-34(40)20-15-26-13-17-28(18-14-26)36(41)37-4/h5-21H,22H2,1-4H3,(H,37,41)(H,39,40)/b20-15+
InChIKeyXMDXROAVWADOAA-HMMYKYKNSA-N
MW555.68 g/mol
LogP7.42
Rot. Bonds8

About 4-[(E)-3-[3-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]anilino]-3-oxoprop-1-enyl]-N-methylbenzamide

4-[(E)-3-[3-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]anilino]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 10626599) has the molecular formula C36H33N3O3 and a molecular weight of 555.68 g/mol. Its IUPAC name is 4-[(E)-3-[3-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]anilino]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-[3-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
PubChem CID10626599
Molecular FormulaC36H33N3O3
Molecular Weight555.68 g/mol
Exact Mass555.25
IUPAC Name4-[(E)-3-[3-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)Nc2cccc(-c3ccc(C)c(COc4cccc5ccc(C)nc45)c3C)c2)cc1
InChIInChI=1S/C36H33N3O3/c1-23-11-19-31(25(3)32(23)22-42-33-10-6-7-27-16-12-24(2)38-35(27)33)29-8-5-9-30(21-29)39-34(40)20-15-26-13-17-28(18-14-26)36(41)37-4/h5-21H,22H2,1-4H3,(H,37,41)(H,39,40)/b20-15+
InChIKeyXMDXROAVWADOAA-HMMYKYKNSA-N
XLogP7.42
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]anilino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The IUPAC name of 4-[(E)-3-[3-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]anilino]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 10626599) is 4-[(E)-3-[3-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]anilino]-3-oxoprop-1-enyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(E)-3-[3-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]anilino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The canonical SMILES for 4-[(E)-3-[3-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]anilino]-3-oxoprop-1-enyl]-N-methylbenzamide is CNC(=O)c1ccc(/C=C/C(=O)Nc2cccc(-c3ccc(C)c(COc4cccc5ccc(C)nc45)c3C)c2)cc1.
What is the InChIKey of 4-[(E)-3-[3-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]anilino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The InChIKey is XMDXROAVWADOAA-HMMYKYKNSA-N. The full InChI is InChI=1S/C36H33N3O3/c1-23-11-19-31(25(3)32(23)22-42-33-10-6-7-27-16-12-24(2)38-35(27)33)29-8-5-9-30(21-29)39-34(40)20-15-26-13-17-28(18-14-26)36(41)37-4/h5-21H,22H2,1-4H3,(H,37,41)(H,39,40)/b20-15+.
What are the key properties of 4-[(E)-3-[3-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]anilino]-3-oxoprop-1-enyl]-N-methylbenzamide?
4-[(E)-3-[3-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]anilino]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 555.68 g/mol, XLogP of 7.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[3-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]anilino]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 10626599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).