1-(4-acetylphenyl)pyrrole-2,5-dione;ethane;ethene;methane;methyl buta-2,3-dienoate;1-(4-methylphenyl)ethanone;1-(4-methylphenyl)pyrrole-2,5-dione;propane;prop-1-ene;1,4-xylene;dihydrate

C60H86N2O10 — CID 159289453

IUPAC1-(4-acetylphenyl)pyrrole-2,5-dione;ethane;ethene;methane;methyl buta-2,3-dienoate;1-(4-methylphenyl)ethanone;1-(4-methylphenyl)pyrrole-2,5-dione;propane;prop-1-ene;1,4-xylene;dihydrate
SMILESC.C=C.C=C.C=C=CC(=O)OC.C=CC.CC.CC.CC(=O)c1ccc(C)cc1.CC(=O)c1ccc(N2C(=O)C=CC2=O)cc1.CCC.Cc1ccc(C)cc1.Cc1ccc(N2C(=O)C=CC2=O)cc1.O.O
InChIInChI=1S/C12H9NO3.C11H9NO2.C9H10O.C8H10.C5H6O2.C3H8.C3H6.2C2H6.2C2H4.CH4.2H2O/c1-8(14)9-2-4-10(5-3-9)13-11(15)6-7-12(13)16;1-8-2-4-9(5-3-8)12-10(13)6-7-11(12)14;1-7-3-5-9(6-4-7)8(2)10;1-7-3-5-8(2)6-4-7;1-3-4-5(6)7-2;2*1-3-2;4*1-2;;;/h2-7H,1H3;2-7H,1H3;3-6H,1-2H3;3-6H,1-2H3;4H,1H2,2H3;3H2,1-2H3;3H,1H2,2H3;2*1-2H3;2*1-2H2;1H4;2*1H2
InChIKeyQVOIEHBKIUZTPK-UHFFFAOYSA-N
MW995.35 g/mol
LogP13.00
Rot. Bonds5

About 1-(4-acetylphenyl)pyrrole-2,5-dione;ethane;ethene;methane;methyl buta-2,3-dienoate;1-(4-methylphenyl)ethanone;1-(4-methylphenyl)pyrrole-2,5-dione;propane;prop-1-ene;1,4-xylene;dihydrate

1-(4-acetylphenyl)pyrrole-2,5-dione;ethane;ethene;methane;methyl buta-2,3-dienoate;1-(4-methylphenyl)ethanone;1-(4-methylphenyl)pyrrole-2,5-dione;propane;prop-1-ene;1,4-xylene;dihydrate (PubChem CID 159289453) has the molecular formula C60H86N2O10 and a molecular weight of 995.35 g/mol. Its IUPAC name is 1-(4-acetylphenyl)pyrrole-2,5-dione;ethane;ethene;methane;methyl buta-2,3-dienoate;1-(4-methylphenyl)ethanone;1-(4-methylphenyl)pyrrole-2,5-dione;propane;prop-1-ene;1,4-xylene;dihydrate.

Molecular Properties

Compound Name1-(4-acetylphenyl)pyrrole-2,5-dione;ethane;ethene;methane;methyl buta-2,3-dienoate;1-(4-methylphenyl)ethanone;1-(4-methylphenyl)pyrrole-2,5-dione;propane;prop-1-ene;1,4-xylene;dihydrate
PubChem CID159289453
Molecular FormulaC60H86N2O10
Molecular Weight995.35 g/mol
Exact Mass994.63
IUPAC Name1-(4-acetylphenyl)pyrrole-2,5-dione;ethane;ethene;methane;methyl buta-2,3-dienoate;1-(4-methylphenyl)ethanone;1-(4-methylphenyl)pyrrole-2,5-dione;propane;prop-1-ene;1,4-xylene;dihydrate
SMILESC.C=C.C=C.C=C=CC(=O)OC.C=CC.CC.CC.CC(=O)c1ccc(C)cc1.CC(=O)c1ccc(N2C(=O)C=CC2=O)cc1.CCC.Cc1ccc(C)cc1.Cc1ccc(N2C(=O)C=CC2=O)cc1.O.O
InChIInChI=1S/C12H9NO3.C11H9NO2.C9H10O.C8H10.C5H6O2.C3H8.C3H6.2C2H6.2C2H4.CH4.2H2O/c1-8(14)9-2-4-10(5-3-9)13-11(15)6-7-12(13)16;1-8-2-4-9(5-3-8)12-10(13)6-7-11(12)14;1-7-3-5-9(6-4-7)8(2)10;1-7-3-5-8(2)6-4-7;1-3-4-5(6)7-2;2*1-3-2;4*1-2;;;/h2-7H,1H3;2-7H,1H3;3-6H,1-2H3;3-6H,1-2H3;4H,1H2,2H3;3H2,1-2H3;3H,1H2,2H3;2*1-2H3;2*1-2H2;1H4;2*1H2
InChIKeyQVOIEHBKIUZTPK-UHFFFAOYSA-N
XLogP13.00
TPSA198.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.35
LogP ≤ 513.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-(4-acetylphenyl)pyrrole-2,5-dione;ethane;ethene;methane;methyl buta-2,3-dienoate;1-(4-methylphenyl)ethanone;1-(4-methylphenyl)pyrrole-2,5-dione;propane;prop-1-ene;1,4-xylene;dihydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)pyrrole-2,5-dione;ethane;ethene;methane;methyl buta-2,3-dienoate;1-(4-methylphenyl)ethanone;1-(4-methylphenyl)pyrrole-2,5-dione;propane;prop-1-ene;1,4-xylene;dihydrate?
The IUPAC name of 1-(4-acetylphenyl)pyrrole-2,5-dione;ethane;ethene;methane;methyl buta-2,3-dienoate;1-(4-methylphenyl)ethanone;1-(4-methylphenyl)pyrrole-2,5-dione;propane;prop-1-ene;1,4-xylene;dihydrate (CID 159289453) is 1-(4-acetylphenyl)pyrrole-2,5-dione;ethane;ethene;methane;methyl buta-2,3-dienoate;1-(4-methylphenyl)ethanone;1-(4-methylphenyl)pyrrole-2,5-dione;propane;prop-1-ene;1,4-xylene;dihydrate.
What is the SMILES notation for 1-(4-acetylphenyl)pyrrole-2,5-dione;ethane;ethene;methane;methyl buta-2,3-dienoate;1-(4-methylphenyl)ethanone;1-(4-methylphenyl)pyrrole-2,5-dione;propane;prop-1-ene;1,4-xylene;dihydrate?
The canonical SMILES for 1-(4-acetylphenyl)pyrrole-2,5-dione;ethane;ethene;methane;methyl buta-2,3-dienoate;1-(4-methylphenyl)ethanone;1-(4-methylphenyl)pyrrole-2,5-dione;propane;prop-1-ene;1,4-xylene;dihydrate is C.C=C.C=C.C=C=CC(=O)OC.C=CC.CC.CC.CC(=O)c1ccc(C)cc1.CC(=O)c1ccc(N2C(=O)C=CC2=O)cc1.CCC.Cc1ccc(C)cc1.Cc1ccc(N2C(=O)C=CC2=O)cc1.O.O.
What is the InChIKey of 1-(4-acetylphenyl)pyrrole-2,5-dione;ethane;ethene;methane;methyl buta-2,3-dienoate;1-(4-methylphenyl)ethanone;1-(4-methylphenyl)pyrrole-2,5-dione;propane;prop-1-ene;1,4-xylene;dihydrate?
The InChIKey is QVOIEHBKIUZTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3.C11H9NO2.C9H10O.C8H10.C5H6O2.C3H8.C3H6.2C2H6.2C2H4.CH4.2H2O/c1-8(14)9-2-4-10(5-3-9)13-11(15)6-7-12(13)16;1-8-2-4-9(5-3-8)12-10(13)6-7-11(12)14;1-7-3-5-9(6-4-7)8(2)10;1-7-3-5-8(2)6-4-7;1-3-4-5(6)7-2;2*1-3-2;4*1-2;;;/h2-7H,1H3;2-7H,1H3;3-6H,1-2H3;3-6H,1-2H3;4H,1H2,2H3;3H2,1-2H3;3H,1H2,2H3;2*1-2H3;2*1-2H2;1H4;2*1H2.
What are the key properties of 1-(4-acetylphenyl)pyrrole-2,5-dione;ethane;ethene;methane;methyl buta-2,3-dienoate;1-(4-methylphenyl)ethanone;1-(4-methylphenyl)pyrrole-2,5-dione;propane;prop-1-ene;1,4-xylene;dihydrate?
1-(4-acetylphenyl)pyrrole-2,5-dione;ethane;ethene;methane;methyl buta-2,3-dienoate;1-(4-methylphenyl)ethanone;1-(4-methylphenyl)pyrrole-2,5-dione;propane;prop-1-ene;1,4-xylene;dihydrate has a molecular weight of 995.35 g/mol, XLogP of 13.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)pyrrole-2,5-dione;ethane;ethene;methane;methyl buta-2,3-dienoate;1-(4-methylphenyl)ethanone;1-(4-methylphenyl)pyrrole-2,5-dione;propane;prop-1-ene;1,4-xylene;dihydrate is sourced from PubChem (CID 159289453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).