methyl 4-[3-oxo-3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]prop-1-enyl]benzoate

C17H15NO5 — CID 3911088

IUPACmethyl 4-[3-oxo-3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)OCC(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C17H15NO5/c1-22-17(21)13-7-4-12(5-8-13)6-9-16(20)23-11-15(19)14-3-2-10-18-14/h2-10,18H,11H2,1H3
InChIKeyTVIGPCLZIMTNBY-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.24
Rot. Bonds6

About methyl 4-[3-oxo-3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]prop-1-enyl]benzoate

methyl 4-[3-oxo-3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]prop-1-enyl]benzoate (PubChem CID 3911088) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is methyl 4-[3-oxo-3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-oxo-3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]prop-1-enyl]benzoate
PubChem CID3911088
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Namemethyl 4-[3-oxo-3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)OCC(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C17H15NO5/c1-22-17(21)13-7-4-12(5-8-13)6-9-16(20)23-11-15(19)14-3-2-10-18-14/h2-10,18H,11H2,1H3
InChIKeyTVIGPCLZIMTNBY-UHFFFAOYSA-N
XLogP2.24
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7486425
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-formylbenzoate
CID 4674121
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2464612
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 4312690
methyl 4-[(E)-3-oxo-3-[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethoxy]prop-1-enyl]benzoate
CID 8000063
methyl 4-[2-(1H-pyrrol-2-yl)ethenyl]benzoate
CID 54117004
methyl 4-[(E)-3-(4-methoxybutoxy)-3-oxoprop-1-enyl]benzoate
CID 60562730
methyl 4-[3-oxo-3-(2-propan-2-yloxyethoxy)prop-1-enyl]benzoate
CID 75851002
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(carbamoylamino)benzoate
CID 2126314
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(4-hydroxyphenyl)benzoate
CID 7283950
methyl 4-[(E)-4-methoxy-3-oxobut-1-enyl]benzoate
CID 134965384

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-oxo-3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]prop-1-enyl]benzoate?
The IUPAC name of methyl 4-[3-oxo-3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]prop-1-enyl]benzoate (CID 3911088) is methyl 4-[3-oxo-3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]prop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[3-oxo-3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]prop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[3-oxo-3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]prop-1-enyl]benzoate is COC(=O)c1ccc(C=CC(=O)OCC(=O)c2ccc[nH]2)cc1.
What is the InChIKey of methyl 4-[3-oxo-3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]prop-1-enyl]benzoate?
The InChIKey is TVIGPCLZIMTNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-22-17(21)13-7-4-12(5-8-13)6-9-16(20)23-11-15(19)14-3-2-10-18-14/h2-10,18H,11H2,1H3.
What are the key properties of methyl 4-[3-oxo-3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]prop-1-enyl]benzoate?
methyl 4-[3-oxo-3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]prop-1-enyl]benzoate has a molecular weight of 313.31 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-oxo-3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]prop-1-enyl]benzoate is sourced from PubChem (CID 3911088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).