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

C19H16O2 — CID 6474898

IUPAC(1E,4Z,6E)-5-hydroxy-1,7-diphenylhepta-1,4,6-trien-3-one
SMILESO=C(/C=C(O)/C=C/c1ccccc1)/C=C/c1ccccc1
InChIInChI=1S/C19H16O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-15,20H/b13-11+,14-12+,18-15-
InChIKeyDMZJFBKOUHBFQM-OCPBWFIYSA-N
MW276.34 g/mol
LogP4.42
Rot. Bonds5

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

(1E,4Z,6E)-5-hydroxy-1,7-diphenylhepta-1,4,6-trien-3-one (PubChem CID 6474898) has the molecular formula C19H16O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is (1E,4Z,6E)-5-hydroxy-1,7-diphenylhepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4Z,6E)-5-hydroxy-1,7-diphenylhepta-1,4,6-trien-3-one
PubChem CID6474898
Molecular FormulaC19H16O2
Molecular Weight276.34 g/mol
Exact Mass276.12
IUPAC Name(1E,4Z,6E)-5-hydroxy-1,7-diphenylhepta-1,4,6-trien-3-one
SMILESO=C(/C=C(O)/C=C/c1ccccc1)/C=C/c1ccccc1
InChIInChI=1S/C19H16O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-15,20H/b13-11+,14-12+,18-15-
InChIKeyDMZJFBKOUHBFQM-OCPBWFIYSA-N
XLogP4.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 54.42
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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Related Compounds

(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
carbanide;bis((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);palladium(2+)
CID 161273372
(1Z,4Z)-1,5-diphenylpenta-1,4-dien-3-one;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;palladium
CID 154825040
azane;1,5-diphenylpenta-1,4-dien-3-one
CID 172776077
1,5-diphenylpenta-1,4-dien-3-one;hydrochloride
CID 70139846
tris((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);bis(palladium)
CID 140752753
5-methyl-1-phenylhexa-1,4-dien-3-one
CID 73164511
(1E,4Z,6E)-1,7-bis(4-fluorophenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 53324897
(4E)-1,1-bis(methylsulfanyl)-5-phenylpenta-1,4-dien-3-one
CID 11747078
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
(1Z,4E)-1-hydroxy-5-phenylpenta-1,4-dien-3-one
CID 12748773
(2E,5E)-4-oxo-6-phenylhexa-2,5-dienoic acid
CID 14270149

Frequently Asked Questions

What is the IUPAC name of (1E,4Z,6E)-5-hydroxy-1,7-diphenylhepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4Z,6E)-5-hydroxy-1,7-diphenylhepta-1,4,6-trien-3-one (CID 6474898) is (1E,4Z,6E)-5-hydroxy-1,7-diphenylhepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4Z,6E)-5-hydroxy-1,7-diphenylhepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4Z,6E)-5-hydroxy-1,7-diphenylhepta-1,4,6-trien-3-one is O=C(/C=C(O)/C=C/c1ccccc1)/C=C/c1ccccc1.
What is the InChIKey of (1E,4Z,6E)-5-hydroxy-1,7-diphenylhepta-1,4,6-trien-3-one?
The InChIKey is DMZJFBKOUHBFQM-OCPBWFIYSA-N. The full InChI is InChI=1S/C19H16O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-15,20H/b13-11+,14-12+,18-15-.
What are the key properties of (1E,4Z,6E)-5-hydroxy-1,7-diphenylhepta-1,4,6-trien-3-one?
(1E,4Z,6E)-5-hydroxy-1,7-diphenylhepta-1,4,6-trien-3-one has a molecular weight of 276.34 g/mol, XLogP of 4.42, 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-1,7-diphenylhepta-1,4,6-trien-3-one is sourced from PubChem (CID 6474898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).