[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(furan-2-yl)prop-2-enoate

C16H17NO4 — CID 6296250

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESCc1cc(C(=O)COC(=O)/C=C/c2ccco2)c(C)n1C
InChIInChI=1S/C16H17NO4/c1-11-9-14(12(2)17(11)3)15(18)10-21-16(19)7-6-13-5-4-8-20-13/h4-9H,10H2,1-3H3/b7-6+
InChIKeyJLUKJIULPBMQCB-VOTSOKGWSA-N
MW287.31 g/mol
LogP2.67
Rot. Bonds5

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(furan-2-yl)prop-2-enoate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 6296250) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(furan-2-yl)prop-2-enoate
PubChem CID6296250
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESCc1cc(C(=O)COC(=O)/C=C/c2ccco2)c(C)n1C
InChIInChI=1S/C16H17NO4/c1-11-9-14(12(2)17(11)3)15(18)10-21-16(19)7-6-13-5-4-8-20-13/h4-9H,10H2,1-3H3/b7-6+
InChIKeyJLUKJIULPBMQCB-VOTSOKGWSA-N
XLogP2.67
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)phenoxy]acetic acid
CID 806390
2-chloro-1-(1-((furan-2-yl)methyl)-2,5-dimethyl-1H-pyrrol-3-yl)ethan-1-one
CID 1537038
[2-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate
CID 2403508
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2403674
[2-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(carbamoylamino)propanoate
CID 3569398
[2-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 4393712
8-Ethoxy-2-furan-2-ylmethyl-1,3-dimethyl-2H-cyclohepta[c]pyrrol-4-one
CID 672059
3-[3-[2-(2-Carbamoylphenoxy)-1-oxoethyl]-2,5-dimethyl-1-pyrrolyl]propanoic acid methyl ester
CID 2475619
1-(furan-2-ylmethyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 2414080
2-Ethoxy-3-pyridinecarboxylic acid [2-[1-(2-furanylmethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester
CID 2113123
[2-(Furan-2-ylmethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 2363200
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2424508

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(furan-2-yl)prop-2-enoate (CID 6296250) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(furan-2-yl)prop-2-enoate is Cc1cc(C(=O)COC(=O)/C=C/c2ccco2)c(C)n1C.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is JLUKJIULPBMQCB-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H17NO4/c1-11-9-14(12(2)17(11)3)15(18)10-21-16(19)7-6-13-5-4-8-20-13/h4-9H,10H2,1-3H3/b7-6+.
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(furan-2-yl)prop-2-enoate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 287.31 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 6296250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).