ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrole-2,5-dione;bis(2-methylpropane);1-phenylpyrrole-2,5-dione

C33H50N2O4 — CID 145228319

IUPACethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrole-2,5-dione;bis(2-methylpropane);1-phenylpyrrole-2,5-dione
SMILESC=C/C=C\C(=C/C)N1C(=O)C=CC1=O.CC.CC.CC(C)C.CC(C)C.O=C1C=CC(=O)N1c1ccccc1
InChIInChI=1S/C11H11NO2.C10H7NO2.2C4H10.2C2H6/c1-3-5-6-9(4-2)12-10(13)7-8-11(12)14;12-9-6-7-10(13)11(9)8-4-2-1-3-5-8;2*1-4(2)3;2*1-2/h3-8H,1H2,2H3;1-7H;2*4H,1-3H3;2*1-2H3/b6-5-,9-4+;;;;;
InChIKeyUQBQENKVWDYBET-ZNMRTQOYSA-N
MW538.77 g/mol
LogP8.05
Rot. Bonds4

About ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrole-2,5-dione;bis(2-methylpropane);1-phenylpyrrole-2,5-dione

ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrole-2,5-dione;bis(2-methylpropane);1-phenylpyrrole-2,5-dione (PubChem CID 145228319) has the molecular formula C33H50N2O4 and a molecular weight of 538.77 g/mol. Its IUPAC name is ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrole-2,5-dione;bis(2-methylpropane);1-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Nameethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrole-2,5-dione;bis(2-methylpropane);1-phenylpyrrole-2,5-dione
PubChem CID145228319
Molecular FormulaC33H50N2O4
Molecular Weight538.77 g/mol
Exact Mass538.38
IUPAC Nameethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrole-2,5-dione;bis(2-methylpropane);1-phenylpyrrole-2,5-dione
SMILESC=C/C=C\C(=C/C)N1C(=O)C=CC1=O.CC.CC.CC(C)C.CC(C)C.O=C1C=CC(=O)N1c1ccccc1
InChIInChI=1S/C11H11NO2.C10H7NO2.2C4H10.2C2H6/c1-3-5-6-9(4-2)12-10(13)7-8-11(12)14;12-9-6-7-10(13)11(9)8-4-2-1-3-5-8;2*1-4(2)3;2*1-2/h3-8H,1H2,2H3;1-7H;2*4H,1-3H3;2*1-2H3/b6-5-,9-4+;;;;;
InChIKeyUQBQENKVWDYBET-ZNMRTQOYSA-N
XLogP8.05
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.77
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrole-2,5-dione
CID 143649128
methane;1-phenylpyrrole-2,5-dione
CID 174935875
N-methylmethanamine;molecular hydrogen;1-phenylpyrrole-2,5-dione
CID 145056952
1-phenylpyrrole-2,5-dione;2-prop-2-enylphenol
CID 86738922
buta-1,3-diene;1H-indene;1-phenylpyrrole-2,5-dione
CID 174868602
1-phenylpyrrole-2,5-dione;prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene
CID 170852302
methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;1-phenylpyrrole-2,5-dione
CID 159385426
1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dimethylidenepyrrole
CID 134505198
3-ethylidenehepta-4,6-dien-2-ylbenzene
CID 123397976
1-[4-[1-[4-(2,5-dioxopyrrol-1-yl)phenyl]ethyl]phenyl]pyrrole-2,5-dione
CID 20502008
N-benzhydryl-2-[(5E)-5-[[(5R)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
CID 126190798
ethane;methane;bis(1-phenylpyrrole-2,5-dione);1-propyl-4-(4-propylphenyl)benzene
CID 167689540

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrole-2,5-dione;bis(2-methylpropane);1-phenylpyrrole-2,5-dione?
The IUPAC name of ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrole-2,5-dione;bis(2-methylpropane);1-phenylpyrrole-2,5-dione (CID 145228319) is ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrole-2,5-dione;bis(2-methylpropane);1-phenylpyrrole-2,5-dione.
What is the SMILES notation for ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrole-2,5-dione;bis(2-methylpropane);1-phenylpyrrole-2,5-dione?
The canonical SMILES for ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrole-2,5-dione;bis(2-methylpropane);1-phenylpyrrole-2,5-dione is C=C/C=C\C(=C/C)N1C(=O)C=CC1=O.CC.CC.CC(C)C.CC(C)C.O=C1C=CC(=O)N1c1ccccc1.
What is the InChIKey of ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrole-2,5-dione;bis(2-methylpropane);1-phenylpyrrole-2,5-dione?
The InChIKey is UQBQENKVWDYBET-ZNMRTQOYSA-N. The full InChI is InChI=1S/C11H11NO2.C10H7NO2.2C4H10.2C2H6/c1-3-5-6-9(4-2)12-10(13)7-8-11(12)14;12-9-6-7-10(13)11(9)8-4-2-1-3-5-8;2*1-4(2)3;2*1-2/h3-8H,1H2,2H3;1-7H;2*4H,1-3H3;2*1-2H3/b6-5-,9-4+;;;;;.
What are the key properties of ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrole-2,5-dione;bis(2-methylpropane);1-phenylpyrrole-2,5-dione?
ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrole-2,5-dione;bis(2-methylpropane);1-phenylpyrrole-2,5-dione has a molecular weight of 538.77 g/mol, XLogP of 8.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrole-2,5-dione;bis(2-methylpropane);1-phenylpyrrole-2,5-dione is sourced from PubChem (CID 145228319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).