(1E,4Z,6E)-5-hydroxy-4-methyl-1,7-diphenylhepta-1,4,6-trien-3-one

C20H18O2 — CID 58769125

IUPAC(1E,4Z,6E)-5-hydroxy-4-methyl-1,7-diphenylhepta-1,4,6-trien-3-one
SMILESC/C(C(=O)/C=C/c1ccccc1)=C(O)\C=C\c1ccccc1
InChIInChI=1S/C20H18O2/c1-16(19(21)14-12-17-8-4-2-5-9-17)20(22)15-13-18-10-6-3-7-11-18/h2-15,21H,1H3/b14-12+,15-13+,19-16-
InChIKeyMMSJFEVMVCEVKG-MEDNDPPJSA-N
MW290.36 g/mol
LogP4.81
Rot. Bonds5

About (1E,4Z,6E)-5-hydroxy-4-methyl-1,7-diphenylhepta-1,4,6-trien-3-one

(1E,4Z,6E)-5-hydroxy-4-methyl-1,7-diphenylhepta-1,4,6-trien-3-one (PubChem CID 58769125) has the molecular formula C20H18O2 and a molecular weight of 290.36 g/mol. Its IUPAC name is (1E,4Z,6E)-5-hydroxy-4-methyl-1,7-diphenylhepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4Z,6E)-5-hydroxy-4-methyl-1,7-diphenylhepta-1,4,6-trien-3-one
PubChem CID58769125
Molecular FormulaC20H18O2
Molecular Weight290.36 g/mol
Exact Mass290.13
IUPAC Name(1E,4Z,6E)-5-hydroxy-4-methyl-1,7-diphenylhepta-1,4,6-trien-3-one
SMILESC/C(C(=O)/C=C/c1ccccc1)=C(O)\C=C\c1ccccc1
InChIInChI=1S/C20H18O2/c1-16(19(21)14-12-17-8-4-2-5-9-17)20(22)15-13-18-10-6-3-7-11-18/h2-15,21H,1H3/b14-12+,15-13+,19-16-
InChIKeyMMSJFEVMVCEVKG-MEDNDPPJSA-N
XLogP4.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,4Z,6E)-5-hydroxy-4-methyl-1,7-diphenylhepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4Z,6E)-5-hydroxy-4-methyl-1,7-diphenylhepta-1,4,6-trien-3-one (CID 58769125) is (1E,4Z,6E)-5-hydroxy-4-methyl-1,7-diphenylhepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4Z,6E)-5-hydroxy-4-methyl-1,7-diphenylhepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4Z,6E)-5-hydroxy-4-methyl-1,7-diphenylhepta-1,4,6-trien-3-one is C/C(C(=O)/C=C/c1ccccc1)=C(O)\C=C\c1ccccc1.
What is the InChIKey of (1E,4Z,6E)-5-hydroxy-4-methyl-1,7-diphenylhepta-1,4,6-trien-3-one?
The InChIKey is MMSJFEVMVCEVKG-MEDNDPPJSA-N. The full InChI is InChI=1S/C20H18O2/c1-16(19(21)14-12-17-8-4-2-5-9-17)20(22)15-13-18-10-6-3-7-11-18/h2-15,21H,1H3/b14-12+,15-13+,19-16-.
What are the key properties of (1E,4Z,6E)-5-hydroxy-4-methyl-1,7-diphenylhepta-1,4,6-trien-3-one?
(1E,4Z,6E)-5-hydroxy-4-methyl-1,7-diphenylhepta-1,4,6-trien-3-one has a molecular weight of 290.36 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z,6E)-5-hydroxy-4-methyl-1,7-diphenylhepta-1,4,6-trien-3-one is sourced from PubChem (CID 58769125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).