3-hydroxy-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]cyclobut-3-ene-1,2-dione

C14H10O3 — CID 11218392

IUPAC3-hydroxy-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]cyclobut-3-ene-1,2-dione
SMILESO=c1c(O)c(/C=C/C=C/c2ccccc2)c1=O
InChIInChI=1S/C14H10O3/c15-12-11(13(16)14(12)17)9-5-4-8-10-6-2-1-3-7-10/h1-9,15H/b8-4+,9-5+
InChIKeyAHGNABBEUICVGW-KBXRYBNXSA-N
MW226.23 g/mol
LogP1.71
Rot. Bonds3

About 3-hydroxy-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]cyclobut-3-ene-1,2-dione

3-hydroxy-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]cyclobut-3-ene-1,2-dione (PubChem CID 11218392) has the molecular formula C14H10O3 and a molecular weight of 226.23 g/mol. Its IUPAC name is 3-hydroxy-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-hydroxy-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]cyclobut-3-ene-1,2-dione
PubChem CID11218392
Molecular FormulaC14H10O3
Molecular Weight226.23 g/mol
Exact Mass226.06
IUPAC Name3-hydroxy-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]cyclobut-3-ene-1,2-dione
SMILESO=c1c(O)c(/C=C/C=C/c2ccccc2)c1=O
InChIInChI=1S/C14H10O3/c15-12-11(13(16)14(12)17)9-5-4-8-10-6-2-1-3-7-10/h1-9,15H/b8-4+,9-5+
InChIKeyAHGNABBEUICVGW-KBXRYBNXSA-N
XLogP1.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-hydroxy-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

3-hydroxy-4-(2-phenylethenyl)cyclobut-3-ene-1,2-dione
CID 91203784
4-phenylbuta-1,3-dienylbenzene
CID 162273071
[(1Z,3Z)-4-phenylbuta-1,3-dienyl]benzene
CID 139179602
[(1Z,3E,5Z,7E)-8-phenylocta-1,3,5,7-tetraenyl]benzene
CID 124922219
CID 11087023
CID 11087023
(1Z,3Z,6Z,8E)-1,9-diphenylnona-1,3,6,8-tetraen-5-one
CID 51568438
(1E,3E,7E,9E)-1,10-diphenyldeca-1,3,7,9-tetraene-5,6-dione
CID 6152775
4-(4-phenylbuta-1,3-dienyl)benzaldehyde
CID 71360938
5-phenylpenta-2,4-dienoic acid;hydrochloride
CID 173012318
phenol;(E)-3-phenylprop-2-enal
CID 159568112
2-chlorophenol;[(1E,3E)-4-phenylbuta-1,3-dienyl]benzene
CID 88755430
stilbene;sulfuric acid
CID 67612140

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-hydroxy-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]cyclobut-3-ene-1,2-dione (CID 11218392) is 3-hydroxy-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-hydroxy-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-hydroxy-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]cyclobut-3-ene-1,2-dione is O=c1c(O)c(/C=C/C=C/c2ccccc2)c1=O.
What is the InChIKey of 3-hydroxy-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]cyclobut-3-ene-1,2-dione?
The InChIKey is AHGNABBEUICVGW-KBXRYBNXSA-N. The full InChI is InChI=1S/C14H10O3/c15-12-11(13(16)14(12)17)9-5-4-8-10-6-2-1-3-7-10/h1-9,15H/b8-4+,9-5+.
What are the key properties of 3-hydroxy-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]cyclobut-3-ene-1,2-dione?
3-hydroxy-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]cyclobut-3-ene-1,2-dione has a molecular weight of 226.23 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11218392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).