methyl 3-methyl-4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate

C21H18N2O3 — CID 134039289

IUPACmethyl 3-methyl-4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)/C=C/c2cccc3cccnc23)c(C)c1
InChIInChI=1S/C21H18N2O3/c1-14-13-17(21(25)26-2)8-10-18(14)23-19(24)11-9-16-6-3-5-15-7-4-12-22-20(15)16/h3-13H,1-2H3,(H,23,24)/b11-9+
InChIKeyOPBPNZWJXMPBGJ-PKNBQFBNSA-N
MW346.39 g/mol
LogP3.98
Rot. Bonds4

About methyl 3-methyl-4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate

methyl 3-methyl-4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate (PubChem CID 134039289) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is methyl 3-methyl-4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate
PubChem CID134039289
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Namemethyl 3-methyl-4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)/C=C/c2cccc3cccnc23)c(C)c1
InChIInChI=1S/C21H18N2O3/c1-14-13-17(21(25)26-2)8-10-18(14)23-19(24)11-9-16-6-3-5-15-7-4-12-22-20(15)16/h3-13H,1-2H3,(H,23,24)/b11-9+
InChIKeyOPBPNZWJXMPBGJ-PKNBQFBNSA-N
XLogP3.98
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-methyl-4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate
CID 24623415
(E)-N-(2-ethyl-6-methylphenyl)-3-quinolin-8-ylprop-2-enamide
CID 51335179
(E)-N-(4-methyl-3-sulfamoylphenyl)-3-quinolin-8-ylprop-2-enamide
CID 55510584
(E)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-quinolin-8-ylprop-2-enamide
CID 51333665
N-methyl-3-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzamide
CID 51333826
N-methyl-2-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzamide
CID 51336969
methyl 4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbenzoate
CID 36928861
N-ethyl-3-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzamide
CID 18152898
(E)-N-(4-fluorophenyl)-3-quinolin-8-ylprop-2-enamide
CID 24616881
(E)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-quinolin-8-ylprop-2-enamide
CID 24623803
(E)-N-[2-chloro-5-(propanoylamino)phenyl]-3-quinolin-8-ylprop-2-enamide
CID 94092976
(E)-N-[3-(hydroxymethyl)phenyl]-3-quinolin-8-ylprop-2-enamide
CID 110883145

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 3-methyl-4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate (CID 134039289) is methyl 3-methyl-4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 3-methyl-4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 3-methyl-4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)/C=C/c2cccc3cccnc23)c(C)c1.
What is the InChIKey of methyl 3-methyl-4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate?
The InChIKey is OPBPNZWJXMPBGJ-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-14-13-17(21(25)26-2)8-10-18(14)23-19(24)11-9-16-6-3-5-15-7-4-12-22-20(15)16/h3-13H,1-2H3,(H,23,24)/b11-9+.
What are the key properties of methyl 3-methyl-4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate?
methyl 3-methyl-4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate has a molecular weight of 346.39 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 134039289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).