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

C20H16N2O3 — CID 24623415

IUPACmethyl 4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)/C=C/c2cccc3cccnc23)cc1
InChIInChI=1S/C20H16N2O3/c1-25-20(24)16-7-10-17(11-8-16)22-18(23)12-9-15-5-2-4-14-6-3-13-21-19(14)15/h2-13H,1H3,(H,22,23)/b12-9+
InChIKeyLIVYQSKMNDNJDZ-FMIVXFBMSA-N
MW332.36 g/mol
LogP3.67
Rot. Bonds4

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

methyl 4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate (PubChem CID 24623415) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is methyl 4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate
PubChem CID24623415
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Namemethyl 4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)/C=C/c2cccc3cccnc23)cc1
InChIInChI=1S/C20H16N2O3/c1-25-20(24)16-7-10-17(11-8-16)22-18(23)12-9-15-5-2-4-14-6-3-13-21-19(14)15/h2-13H,1H3,(H,22,23)/b12-9+
InChIKeyLIVYQSKMNDNJDZ-FMIVXFBMSA-N
XLogP3.67
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methyl-4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate
CID 134039289
(E)-N-(4-fluorophenyl)-3-quinolin-8-ylprop-2-enamide
CID 24616881
N-methyl-3-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzamide
CID 51333826
(E)-N-(4-methyl-3-sulfamoylphenyl)-3-quinolin-8-ylprop-2-enamide
CID 55510584
methyl 4-[3-(2-bromophenyl)prop-2-enoylamino]benzoate
CID 78777184
N-ethyl-3-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzamide
CID 18152898
(E)-N-(1,3-benzodioxol-5-yl)-3-quinolin-8-ylprop-2-enamide
CID 51333506
(E)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-quinolin-8-ylprop-2-enamide
CID 24623803
(E)-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-3-quinolin-8-ylprop-2-enamide
CID 18152924
(E)-N-[3-(hydroxymethyl)phenyl]-3-quinolin-8-ylprop-2-enamide
CID 110883145
methyl 4-[[3-oxo-3-(quinolin-8-ylamino)propanoyl]amino]benzoate
CID 108956372
(E)-N-(2-ethyl-6-methylphenyl)-3-quinolin-8-ylprop-2-enamide
CID 51335179

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate (CID 24623415) is methyl 4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)/C=C/c2cccc3cccnc23)cc1.
What is the InChIKey of methyl 4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate?
The InChIKey is LIVYQSKMNDNJDZ-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H16N2O3/c1-25-20(24)16-7-10-17(11-8-16)22-18(23)12-9-15-5-2-4-14-6-3-13-21-19(14)15/h2-13H,1H3,(H,22,23)/b12-9+.
What are the key properties of methyl 4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate?
methyl 4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate has a molecular weight of 332.36 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 24623415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).