[3-(2,5-dioxopyrrol-1-yl)phenyl] 2-methylprop-2-enoate;[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl] acetate

C27H22N2O8 — CID 161129264

IUPAC[3-(2,5-dioxopyrrol-1-yl)phenyl] 2-methylprop-2-enoate;[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl] acetate
SMILESC=C(C)C(=O)Oc1cccc(N2C(=O)C=CC2=O)c1.CC(=O)Oc1ccc(N2C(=O)C=C(C)C2=O)cc1
InChIInChI=1S/C14H11NO4.C13H11NO4/c1-9(2)14(18)19-11-5-3-4-10(8-11)15-12(16)6-7-13(15)17;1-8-7-12(16)14(13(8)17)10-3-5-11(6-4-10)18-9(2)15/h3-8H,1H2,2H3;3-7H,1-2H3
InChIKeyULYULPNMRHVFNV-UHFFFAOYSA-N
MW502.48 g/mol
LogP3.03
Rot. Bonds5

About [3-(2,5-dioxopyrrol-1-yl)phenyl] 2-methylprop-2-enoate;[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl] acetate

[3-(2,5-dioxopyrrol-1-yl)phenyl] 2-methylprop-2-enoate;[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl] acetate (PubChem CID 161129264) has the molecular formula C27H22N2O8 and a molecular weight of 502.48 g/mol. Its IUPAC name is [3-(2,5-dioxopyrrol-1-yl)phenyl] 2-methylprop-2-enoate;[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl] acetate.

Molecular Properties

Compound Name[3-(2,5-dioxopyrrol-1-yl)phenyl] 2-methylprop-2-enoate;[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl] acetate
PubChem CID161129264
Molecular FormulaC27H22N2O8
Molecular Weight502.48 g/mol
Exact Mass502.14
IUPAC Name[3-(2,5-dioxopyrrol-1-yl)phenyl] 2-methylprop-2-enoate;[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl] acetate
SMILESC=C(C)C(=O)Oc1cccc(N2C(=O)C=CC2=O)c1.CC(=O)Oc1ccc(N2C(=O)C=C(C)C2=O)cc1
InChIInChI=1S/C14H11NO4.C13H11NO4/c1-9(2)14(18)19-11-5-3-4-10(8-11)15-12(16)6-7-13(15)17;1-8-7-12(16)14(13(8)17)10-3-5-11(6-4-10)18-9(2)15/h3-8H,1H2,2H3;3-7H,1-2H3
InChIKeyULYULPNMRHVFNV-UHFFFAOYSA-N
XLogP3.03
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.48
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-(1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate
CID 3839214
1-(3-methoxyphenyl)-3-methylpyrrole-2,5-dione
CID 880984
(Z)-but-2-enedioic acid;[4-(2,5-dioxopyrrol-1-yl)phenyl] acetate
CID 172764746
methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;1-phenylpyrrole-2,5-dione
CID 159385426
3-methyl-1-(4-prop-1-en-2-ylphenyl)pyrrole-2,5-dione
CID 20545219
3-(3-methyl-2,5-dioxopyrrol-1-yl)benzamide
CID 113224926
[3-(2,5-dioxopyrrolidin-1-yl)phenyl] acetate
CID 761230
[2-(4-acetyloxyphenyl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] 2-methylprop-2-enoate;[2-(4-acetyloxyphenyl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] prop-2-enoate;[4-(4-acetyloxyphenyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] 2-methylprop-2-enoate;[4-(4-acetyloxyphenyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] prop-2-enoate;[4-[bis(prop-2-enyl)carbamoyl]phenyl] acetate;[3-[bis(prop-2-enyl)carbamoyl]phenyl] prop-2-enoate;[4-[bis(prop-2-enyl)carbamoyl]phenyl] prop-2-enoate;[3-(1,3-dioxo-4,4a,5,5a,6,6a-hexahydro-3aH-cyclopropa[f]isoindol-2-yl)phenyl] acetate;[4-(1,3-dioxo-4,4a,5,5a,6,6a-hexahydro-3aH-cyclopropa[f]isoindol-2-yl)phenyl] acetate;[3-(3,5-dioxo-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl)phenyl] acetate;[4-(3,5-dioxo-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl)phenyl] acetate;[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] acetate;[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] acetate;ethane;[3-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl] acetate;(4-prop-1-en-2-ylphenyl) acetate;(4-prop-1-en-2-ylphenyl) 2-methylprop-2-enoate;(4-prop-1-en-2-ylphenyl) prop-2-enoate
CID 162005586
[3-[4-[3-(2-methylprop-2-enoyloxy)phenoxy]phenoxy]phenyl] 2-methylprop-2-enoate
CID 59739192
[4-[3-[4-(2-methylprop-2-enoyloxy)phenoxy]phenoxy]phenyl] 2-methylprop-2-enoate
CID 59739254
2-methylprop-2-enoic acid;phenyl 2-methylprop-2-enoate
CID 69302463
1-[3-(2-ethenoxyethoxy)phenyl]-3-methylpyrrole-2,5-dione
CID 59193557

Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dioxopyrrol-1-yl)phenyl] 2-methylprop-2-enoate;[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl] acetate?
The IUPAC name of [3-(2,5-dioxopyrrol-1-yl)phenyl] 2-methylprop-2-enoate;[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl] acetate (CID 161129264) is [3-(2,5-dioxopyrrol-1-yl)phenyl] 2-methylprop-2-enoate;[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl] acetate.
What is the SMILES notation for [3-(2,5-dioxopyrrol-1-yl)phenyl] 2-methylprop-2-enoate;[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl] acetate?
The canonical SMILES for [3-(2,5-dioxopyrrol-1-yl)phenyl] 2-methylprop-2-enoate;[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl] acetate is C=C(C)C(=O)Oc1cccc(N2C(=O)C=CC2=O)c1.CC(=O)Oc1ccc(N2C(=O)C=C(C)C2=O)cc1.
What is the InChIKey of [3-(2,5-dioxopyrrol-1-yl)phenyl] 2-methylprop-2-enoate;[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl] acetate?
The InChIKey is ULYULPNMRHVFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4.C13H11NO4/c1-9(2)14(18)19-11-5-3-4-10(8-11)15-12(16)6-7-13(15)17;1-8-7-12(16)14(13(8)17)10-3-5-11(6-4-10)18-9(2)15/h3-8H,1H2,2H3;3-7H,1-2H3.
What are the key properties of [3-(2,5-dioxopyrrol-1-yl)phenyl] 2-methylprop-2-enoate;[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl] acetate?
[3-(2,5-dioxopyrrol-1-yl)phenyl] 2-methylprop-2-enoate;[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl] acetate has a molecular weight of 502.48 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dioxopyrrol-1-yl)phenyl] 2-methylprop-2-enoate;[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl] acetate is sourced from PubChem (CID 161129264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).