[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate

C18H16N2O5 — CID 4312690

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCC(=O)c2ccc[nH]2)ccc1OCC#N
InChIInChI=1S/C18H16N2O5/c1-23-17-11-13(4-6-16(17)24-10-8-19)5-7-18(22)25-12-15(21)14-3-2-9-20-14/h2-7,9,11,20H,10,12H2,1H3
InChIKeyZHIRLCXPOLDRRB-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.36
Rot. Bonds8

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 4312690) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID4312690
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCC(=O)c2ccc[nH]2)ccc1OCC#N
InChIInChI=1S/C18H16N2O5/c1-23-17-11-13(4-6-16(17)24-10-8-19)5-7-18(22)25-12-15(21)14-3-2-9-20-14/h2-7,9,11,20H,10,12H2,1H3
InChIKeyZHIRLCXPOLDRRB-UHFFFAOYSA-N
XLogP2.36
TPSA101.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 27029149
[2-(dimethylamino)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3329655
[2-(3,4-dichlorophenyl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 42983001
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7186668
[2-(tert-butylamino)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3634458
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 55305033
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 4516655
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2478298
(2-morpholin-4-yl-2-oxoethyl) 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3968128
(4-methoxyphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 18280499
(3,4-dimethylphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 9097158

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (CID 4312690) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is COc1cc(C=CC(=O)OCC(=O)c2ccc[nH]2)ccc1OCC#N.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is ZHIRLCXPOLDRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-23-17-11-13(4-6-16(17)24-10-8-19)5-7-18(22)25-12-15(21)14-3-2-9-20-14/h2-7,9,11,20H,10,12H2,1H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 340.34 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 4312690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).