buta-1,3-diene;1H-indene;1-phenylpyrrole-2,5-dione

C23H21NO2 — CID 174868602

IUPACbuta-1,3-diene;1H-indene;1-phenylpyrrole-2,5-dione
SMILESC1=Cc2ccccc2C1.C=CC=C.O=C1C=CC(=O)N1c1ccccc1
InChIInChI=1S/C10H7NO2.C9H8.C4H6/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8;1-2-5-9-7-3-6-8(9)4-1;1-3-4-2/h1-7H;1-6H,7H2;3-4H,1-2H2
InChIKeyFROLHQKHLFGYGB-UHFFFAOYSA-N
MW343.43 g/mol
LogP4.73
Rot. Bonds2

About buta-1,3-diene;1H-indene;1-phenylpyrrole-2,5-dione

buta-1,3-diene;1H-indene;1-phenylpyrrole-2,5-dione (PubChem CID 174868602) has the molecular formula C23H21NO2 and a molecular weight of 343.43 g/mol. Its IUPAC name is buta-1,3-diene;1H-indene;1-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Namebuta-1,3-diene;1H-indene;1-phenylpyrrole-2,5-dione
PubChem CID174868602
Molecular FormulaC23H21NO2
Molecular Weight343.43 g/mol
Exact Mass343.16
IUPAC Namebuta-1,3-diene;1H-indene;1-phenylpyrrole-2,5-dione
SMILESC1=Cc2ccccc2C1.C=CC=C.O=C1C=CC(=O)N1c1ccccc1
InChIInChI=1S/C10H7NO2.C9H8.C4H6/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8;1-2-5-9-7-3-6-8(9)4-1;1-3-4-2/h1-7H;1-6H,7H2;3-4H,1-2H2
InChIKeyFROLHQKHLFGYGB-UHFFFAOYSA-N
XLogP4.73
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 158452751
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CID 174935875
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CID 160524105
1-cyclohexylpyrrole-2,5-dione;1H-indene
CID 174803812
CID 67393892
CID 67393892
1H-indene;phenol;styrene
CID 68536475
1H-indene;phenol
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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;1H-indene;1-phenylpyrrole-2,5-dione?
The IUPAC name of buta-1,3-diene;1H-indene;1-phenylpyrrole-2,5-dione (CID 174868602) is buta-1,3-diene;1H-indene;1-phenylpyrrole-2,5-dione.
What is the SMILES notation for buta-1,3-diene;1H-indene;1-phenylpyrrole-2,5-dione?
The canonical SMILES for buta-1,3-diene;1H-indene;1-phenylpyrrole-2,5-dione is C1=Cc2ccccc2C1.C=CC=C.O=C1C=CC(=O)N1c1ccccc1.
What is the InChIKey of buta-1,3-diene;1H-indene;1-phenylpyrrole-2,5-dione?
The InChIKey is FROLHQKHLFGYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2.C9H8.C4H6/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8;1-2-5-9-7-3-6-8(9)4-1;1-3-4-2/h1-7H;1-6H,7H2;3-4H,1-2H2.
What are the key properties of buta-1,3-diene;1H-indene;1-phenylpyrrole-2,5-dione?
buta-1,3-diene;1H-indene;1-phenylpyrrole-2,5-dione has a molecular weight of 343.43 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;1H-indene;1-phenylpyrrole-2,5-dione is sourced from PubChem (CID 174868602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).