4-hydroxy-1,4-bis(4-methylphenyl)but-3-ene-1,2-dione

C18H16O3 — CID 884327

IUPAC4-hydroxy-1,4-bis(4-methylphenyl)but-3-ene-1,2-dione
SMILESCc1ccc(C(=O)C(=O)C=C(O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H16O3/c1-12-3-7-14(8-4-12)16(19)11-17(20)18(21)15-9-5-13(2)6-10-15/h3-11,19H,1-2H3
InChIKeyIYMIXMDPPDKDCY-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.65
Rot. Bonds4

About 4-hydroxy-1,4-bis(4-methylphenyl)but-3-ene-1,2-dione

4-hydroxy-1,4-bis(4-methylphenyl)but-3-ene-1,2-dione (PubChem CID 884327) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-hydroxy-1,4-bis(4-methylphenyl)but-3-ene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-1,4-bis(4-methylphenyl)but-3-ene-1,2-dione
PubChem CID884327
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name4-hydroxy-1,4-bis(4-methylphenyl)but-3-ene-1,2-dione
SMILESCc1ccc(C(=O)C(=O)C=C(O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H16O3/c1-12-3-7-14(8-4-12)16(19)11-17(20)18(21)15-9-5-13(2)6-10-15/h3-11,19H,1-2H3
InChIKeyIYMIXMDPPDKDCY-UHFFFAOYSA-N
XLogP3.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-hydroxy-3-(4-methylphenyl)prop-2-enoate
CID 71356233
1-(4-methylphenyl)prop-1-en-1-ol
CID 67275749
1,1,1-trifluoro-4-hydroxy-4-[4-(4-methylphenyl)phenyl]but-3-en-2-one
CID 67503108
ethyl (2S)-2-carbamoyl-6-hydroxy-6-(4-methylphenyl)-3,4-dioxohex-5-enoate
CID 7329842
(Z)-1,2,3,4-tetrakis(4-methylphenyl)but-2-ene-1,4-dione
CID 12516207
(Z)-4-hydroxy-N-(5-methyl-1,2-oxazol-3-yl)-4-(4-methylphenyl)-2-oxobut-3-enamide
CID 91962863
1-(4-methylphenyl)-2-(4-sulfanylphenyl)ethane-1,2-dione
CID 143151917
methyl 3-hydroxy-3-(4-methylphenyl)prop-2-enedithioate
CID 137224917
carbonic acid;1,4-xylene
CID 89415214
ethyl 4-hydroxy-2-oxo-4-(4-prop-1-en-2-ylphenyl)but-3-enoate
CID 86665340
alumane;4-methylbenzoic acid
CID 173230362
CID 158355468
CID 158355468

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1,4-bis(4-methylphenyl)but-3-ene-1,2-dione?
The IUPAC name of 4-hydroxy-1,4-bis(4-methylphenyl)but-3-ene-1,2-dione (CID 884327) is 4-hydroxy-1,4-bis(4-methylphenyl)but-3-ene-1,2-dione.
What is the SMILES notation for 4-hydroxy-1,4-bis(4-methylphenyl)but-3-ene-1,2-dione?
The canonical SMILES for 4-hydroxy-1,4-bis(4-methylphenyl)but-3-ene-1,2-dione is Cc1ccc(C(=O)C(=O)C=C(O)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-hydroxy-1,4-bis(4-methylphenyl)but-3-ene-1,2-dione?
The InChIKey is IYMIXMDPPDKDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3/c1-12-3-7-14(8-4-12)16(19)11-17(20)18(21)15-9-5-13(2)6-10-15/h3-11,19H,1-2H3.
What are the key properties of 4-hydroxy-1,4-bis(4-methylphenyl)but-3-ene-1,2-dione?
4-hydroxy-1,4-bis(4-methylphenyl)but-3-ene-1,2-dione has a molecular weight of 280.32 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1,4-bis(4-methylphenyl)but-3-ene-1,2-dione is sourced from PubChem (CID 884327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).