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

C18H16O2 — CID 883995

IUPAC(E)-1,4-bis(4-methylphenyl)but-2-ene-1,4-dione
SMILESCc1ccc(C(=O)/C=C/C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H16O2/c1-13-3-7-15(8-4-13)17(19)11-12-18(20)16-9-5-14(2)6-10-16/h3-12H,1-2H3/b12-11+
InChIKeyXHTZEZLDTOKEGI-VAWYXSNFSA-N
MW264.32 g/mol
LogP3.93
Rot. Bonds4

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

(E)-1,4-bis(4-methylphenyl)but-2-ene-1,4-dione (PubChem CID 883995) has the molecular formula C18H16O2 and a molecular weight of 264.32 g/mol. Its IUPAC name is (E)-1,4-bis(4-methylphenyl)but-2-ene-1,4-dione.

Molecular Properties

Compound Name(E)-1,4-bis(4-methylphenyl)but-2-ene-1,4-dione
PubChem CID883995
Molecular FormulaC18H16O2
Molecular Weight264.32 g/mol
Exact Mass264.12
IUPAC Name(E)-1,4-bis(4-methylphenyl)but-2-ene-1,4-dione
SMILESCc1ccc(C(=O)/C=C/C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H16O2/c1-13-3-7-15(8-4-13)17(19)11-12-18(20)16-9-5-14(2)6-10-16/h3-12H,1-2H3/b12-11+
InChIKeyXHTZEZLDTOKEGI-VAWYXSNFSA-N
XLogP3.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1,4-bis(4-methylphenyl)but-2-ene-1,4-dione?
The IUPAC name of (E)-1,4-bis(4-methylphenyl)but-2-ene-1,4-dione (CID 883995) is (E)-1,4-bis(4-methylphenyl)but-2-ene-1,4-dione.
What is the SMILES notation for (E)-1,4-bis(4-methylphenyl)but-2-ene-1,4-dione?
The canonical SMILES for (E)-1,4-bis(4-methylphenyl)but-2-ene-1,4-dione is Cc1ccc(C(=O)/C=C/C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (E)-1,4-bis(4-methylphenyl)but-2-ene-1,4-dione?
The InChIKey is XHTZEZLDTOKEGI-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H16O2/c1-13-3-7-15(8-4-13)17(19)11-12-18(20)16-9-5-14(2)6-10-16/h3-12H,1-2H3/b12-11+.
What are the key properties of (E)-1,4-bis(4-methylphenyl)but-2-ene-1,4-dione?
(E)-1,4-bis(4-methylphenyl)but-2-ene-1,4-dione has a molecular weight of 264.32 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,4-bis(4-methylphenyl)but-2-ene-1,4-dione is sourced from PubChem (CID 883995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).