prop-2-enyl 2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetate

C15H13NO4 — CID 46949350

IUPACprop-2-enyl 2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetate
SMILESC=CCOC(=O)Cc1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C15H13NO4/c1-2-9-20-15(19)10-11-3-5-12(6-4-11)16-13(17)7-8-14(16)18/h2-8H,1,9-10H2
InChIKeyBBEDXXZMABIAFS-UHFFFAOYSA-N
MW271.27 g/mol
LogP1.39
Rot. Bonds5

About prop-2-enyl 2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetate

prop-2-enyl 2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetate (PubChem CID 46949350) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is prop-2-enyl 2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetate
PubChem CID46949350
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Nameprop-2-enyl 2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetate
SMILESC=CCOC(=O)Cc1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C15H13NO4/c1-2-9-20-15(19)10-11-3-5-12(6-4-11)16-13(17)7-8-14(16)18/h2-8H,1,9-10H2
InChIKeyBBEDXXZMABIAFS-UHFFFAOYSA-N
XLogP1.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-maleimidobenzoate
CID 286520
4-Ethoxycarbonyl-2-quinolone
CID 160782
Propyl 2-hydroxyquinoline-4-carboxylate
CID 649303
butyl 2-oxo-1H-quinoline-4-carboxylate
CID 660495
methyl 2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoate
CID 286517
2-(4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl)acetic acid
CID 16780847
Pentyl 2-oxo-1,2-dihydroquinoline-4-carboxylate
CID 660585
Ethyl 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)benzoate
CID 2341961
Methyl 2-(4-acetamidophenyl)acetate
CID 571855
Ethyl 2-(1-acetyl-2-oxoindolin-3-ylidene)acetate
CID 12434467
2-[4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)phenyl]ethyl acetate
CID 854188
Isobutyl 2-oxo-1,2-dihydroquinoline-4-carboxylate
CID 827787

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetate?
The IUPAC name of prop-2-enyl 2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetate (CID 46949350) is prop-2-enyl 2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetate.
What is the SMILES notation for prop-2-enyl 2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetate?
The canonical SMILES for prop-2-enyl 2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetate is C=CCOC(=O)Cc1ccc(N2C(=O)C=CC2=O)cc1.
What is the InChIKey of prop-2-enyl 2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetate?
The InChIKey is BBEDXXZMABIAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c1-2-9-20-15(19)10-11-3-5-12(6-4-11)16-13(17)7-8-14(16)18/h2-8H,1,9-10H2.
What are the key properties of prop-2-enyl 2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetate?
prop-2-enyl 2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetate has a molecular weight of 271.27 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetate is sourced from PubChem (CID 46949350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).