methyl (4Z)-4-benzylidene-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate

C17H17NO3 — CID 5340272

IUPACmethyl (4Z)-4-benzylidene-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
SMILESC=CCN1C(=O)/C(=C\c2ccccc2)C(C(=O)OC)=C1C
InChIInChI=1S/C17H17NO3/c1-4-10-18-12(2)15(17(20)21-3)14(16(18)19)11-13-8-6-5-7-9-13/h4-9,11H,1,10H2,2-3H3/b14-11-
InChIKeyCVPMGGVCDUTPGM-KAMYIIQDSA-N
MW283.33 g/mol
LogP2.55
Rot. Bonds4

About methyl (4Z)-4-benzylidene-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate

methyl (4Z)-4-benzylidene-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate (PubChem CID 5340272) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is methyl (4Z)-4-benzylidene-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-benzylidene-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
PubChem CID5340272
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Namemethyl (4Z)-4-benzylidene-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
SMILESC=CCN1C(=O)/C(=C\c2ccccc2)C(C(=O)OC)=C1C
InChIInChI=1S/C17H17NO3/c1-4-10-18-12(2)15(17(20)21-3)14(16(18)19)11-13-8-6-5-7-9-13/h4-9,11H,1,10H2,2-3H3/b14-11-
InChIKeyCVPMGGVCDUTPGM-KAMYIIQDSA-N
XLogP2.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-5-oxo-1-(2-phenylethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 744955
ethyl 6-benzyl-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 86275037
ethyl (4Z)-4-(2-fluorobenzylidene)-1-(2-methoxyethyl)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 1926527
methyl 2-methyl-1-(4-methylbenzyl)-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 754865
methyl 2-methyl-5-oxo-1-(1-phenylethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 2953069
methyl (4Z)-4-(4-fluorobenzylidene)-2-methyl-5-oxo-1-(2-phenylethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 5293156
methyl (4Z)-4-(4-ethylbenzylidene)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 750569
methyl (4Z)-2-methyl-4-(4-methylbenzylidene)-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 815273
methyl (4Z)-4-benzylidene-1,2-dimethyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 1737454
methyl 4-benzylidene-2-methyl-5-oxo-1-(tetrahydro-2-furanylmethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 5337387
ethyl (4E)-4-(4-ethoxycarbonyl-1-methyl-2-oxo-5-phenylpyrrol-3-ylidene)-1-methyl-5-oxo-2-phenylpyrrole-3-carboxylate
CID 58657944
methyl (Z)-3-(2-oxopyrrolidin-1-yl)-3-phenylprop-2-enoate
CID 71135792

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-benzylidene-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-4-benzylidene-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate (CID 5340272) is methyl (4Z)-4-benzylidene-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-benzylidene-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-benzylidene-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate is C=CCN1C(=O)/C(=C\c2ccccc2)C(C(=O)OC)=C1C.
What is the InChIKey of methyl (4Z)-4-benzylidene-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate?
The InChIKey is CVPMGGVCDUTPGM-KAMYIIQDSA-N. The full InChI is InChI=1S/C17H17NO3/c1-4-10-18-12(2)15(17(20)21-3)14(16(18)19)11-13-8-6-5-7-9-13/h4-9,11H,1,10H2,2-3H3/b14-11-.
What are the key properties of methyl (4Z)-4-benzylidene-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate?
methyl (4Z)-4-benzylidene-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate has a molecular weight of 283.33 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-benzylidene-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate is sourced from PubChem (CID 5340272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).