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

C22H18N2O5 — CID 40585025

IUPACmethyl 4-[[2-[(E)-3-quinolin-2-ylprop-2-enoyl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2ccc3ccccc3n2)cc1
InChIInChI=1S/C22H18N2O5/c1-28-22(27)16-7-10-18(11-8-16)24-20(25)14-29-21(26)13-12-17-9-6-15-4-2-3-5-19(15)23-17/h2-13H,14H2,1H3,(H,24,25)/b13-12+
InChIKeyOJKXEAYWJMQOBS-OUKQBFOZSA-N
MW390.40 g/mol
LogP3.22
Rot. Bonds6

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

methyl 4-[[2-[(E)-3-quinolin-2-ylprop-2-enoyl]oxyacetyl]amino]benzoate (PubChem CID 40585025) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is methyl 4-[[2-[(E)-3-quinolin-2-ylprop-2-enoyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(E)-3-quinolin-2-ylprop-2-enoyl]oxyacetyl]amino]benzoate
PubChem CID40585025
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC Namemethyl 4-[[2-[(E)-3-quinolin-2-ylprop-2-enoyl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2ccc3ccccc3n2)cc1
InChIInChI=1S/C22H18N2O5/c1-28-22(27)16-7-10-18(11-8-16)24-20(25)14-29-21(26)13-12-17-9-6-15-4-2-3-5-19(15)23-17/h2-13H,14H2,1H3,(H,24,25)/b13-12+
InChIKeyOJKXEAYWJMQOBS-OUKQBFOZSA-N
XLogP3.22
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-quinolin-2-ylprop-2-enoate
CID 4855684
[2-(tert-butylamino)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 46795843
[2-(2-ethoxyanilino)-2-oxoethyl] 3-quinolin-2-ylprop-2-enoate
CID 71953117
methyl 3-quinolin-2-ylprop-2-enoate
CID 513392
1-O-ethyl 4-O-[2-(4-methoxycarbonylanilino)-2-oxoethyl] (E)-but-2-enedioate
CID 7851825
[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 8848437
methyl 4-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 2385422
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 55326296
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 55326250
methyl 4-[[2-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 8664881
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylprop-2-enoate
CID 71953149
ethyl 4-cyclopropyl-2-[[2-[(E)-3-quinolin-2-ylprop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 29378096

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(E)-3-quinolin-2-ylprop-2-enoyl]oxyacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(E)-3-quinolin-2-ylprop-2-enoyl]oxyacetyl]amino]benzoate (CID 40585025) is methyl 4-[[2-[(E)-3-quinolin-2-ylprop-2-enoyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(E)-3-quinolin-2-ylprop-2-enoyl]oxyacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(E)-3-quinolin-2-ylprop-2-enoyl]oxyacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2ccc3ccccc3n2)cc1.
What is the InChIKey of methyl 4-[[2-[(E)-3-quinolin-2-ylprop-2-enoyl]oxyacetyl]amino]benzoate?
The InChIKey is OJKXEAYWJMQOBS-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H18N2O5/c1-28-22(27)16-7-10-18(11-8-16)24-20(25)14-29-21(26)13-12-17-9-6-15-4-2-3-5-19(15)23-17/h2-13H,14H2,1H3,(H,24,25)/b13-12+.
What are the key properties of methyl 4-[[2-[(E)-3-quinolin-2-ylprop-2-enoyl]oxyacetyl]amino]benzoate?
methyl 4-[[2-[(E)-3-quinolin-2-ylprop-2-enoyl]oxyacetyl]amino]benzoate has a molecular weight of 390.40 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(E)-3-quinolin-2-ylprop-2-enoyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 40585025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).