(1E,4Z,6E)-1,7-bis(4-fluorophenyl)-5-hydroxyhepta-1,4,6-trien-3-one

C19H14F2O2 — CID 53324897

IUPAC(1E,4Z,6E)-1,7-bis(4-fluorophenyl)-5-hydroxyhepta-1,4,6-trien-3-one
SMILESO=C(/C=C(O)/C=C/c1ccc(F)cc1)/C=C/c1ccc(F)cc1
InChIInChI=1S/C19H14F2O2/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-13,22H/b11-5+,12-6+,18-13-
InChIKeyXAQAAHVYUOHIBS-HSSGTREWSA-N
MW312.32 g/mol
LogP4.70
Rot. Bonds5

About (1E,4Z,6E)-1,7-bis(4-fluorophenyl)-5-hydroxyhepta-1,4,6-trien-3-one

(1E,4Z,6E)-1,7-bis(4-fluorophenyl)-5-hydroxyhepta-1,4,6-trien-3-one (PubChem CID 53324897) has the molecular formula C19H14F2O2 and a molecular weight of 312.32 g/mol. Its IUPAC name is (1E,4Z,6E)-1,7-bis(4-fluorophenyl)-5-hydroxyhepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4Z,6E)-1,7-bis(4-fluorophenyl)-5-hydroxyhepta-1,4,6-trien-3-one
PubChem CID53324897
Molecular FormulaC19H14F2O2
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name(1E,4Z,6E)-1,7-bis(4-fluorophenyl)-5-hydroxyhepta-1,4,6-trien-3-one
SMILESO=C(/C=C(O)/C=C/c1ccc(F)cc1)/C=C/c1ccc(F)cc1
InChIInChI=1S/C19H14F2O2/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-13,22H/b11-5+,12-6+,18-13-
InChIKeyXAQAAHVYUOHIBS-HSSGTREWSA-N
XLogP4.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 54.70
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,4Z,6E)-5-hydroxy-1,7-diphenylhepta-1,4,6-trien-3-one
CID 6474898
bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-methoxyphenyl)hepta-1,4,6-trien-3-one);nickel
CID 10842631
[(E)-3-(4-fluorophenyl)prop-2-enoyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 11726774
(1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 98046576
1-ethenyl-4-fluorobenzene;4-(4-fluorophenyl)-1-sulfonylbut-3-en-2-one
CID 173037324
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
3-(4-fluorophenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 4672651
(E)-3-(4-fluorophenyl)-N-prop-2-enylprop-2-enamide
CID 6143200
5-methyl-1-phenylhexa-1,4-dien-3-one
CID 73164511
bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one);zinc
CID 135406700
(1E,4Z,6E)-7-[4-(dimethylamino)phenyl]-5-hydroxy-1-[4-(methylaminomethyl)phenyl]hepta-1,4,6-trien-3-one
CID 58833440
4-[(E)-3-(4-fluorophenoxy)-3-oxoprop-1-enyl]benzoic acid
CID 142730477

Frequently Asked Questions

What is the IUPAC name of (1E,4Z,6E)-1,7-bis(4-fluorophenyl)-5-hydroxyhepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4Z,6E)-1,7-bis(4-fluorophenyl)-5-hydroxyhepta-1,4,6-trien-3-one (CID 53324897) is (1E,4Z,6E)-1,7-bis(4-fluorophenyl)-5-hydroxyhepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4Z,6E)-1,7-bis(4-fluorophenyl)-5-hydroxyhepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4Z,6E)-1,7-bis(4-fluorophenyl)-5-hydroxyhepta-1,4,6-trien-3-one is O=C(/C=C(O)/C=C/c1ccc(F)cc1)/C=C/c1ccc(F)cc1.
What is the InChIKey of (1E,4Z,6E)-1,7-bis(4-fluorophenyl)-5-hydroxyhepta-1,4,6-trien-3-one?
The InChIKey is XAQAAHVYUOHIBS-HSSGTREWSA-N. The full InChI is InChI=1S/C19H14F2O2/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-13,22H/b11-5+,12-6+,18-13-.
What are the key properties of (1E,4Z,6E)-1,7-bis(4-fluorophenyl)-5-hydroxyhepta-1,4,6-trien-3-one?
(1E,4Z,6E)-1,7-bis(4-fluorophenyl)-5-hydroxyhepta-1,4,6-trien-3-one has a molecular weight of 312.32 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z,6E)-1,7-bis(4-fluorophenyl)-5-hydroxyhepta-1,4,6-trien-3-one is sourced from PubChem (CID 53324897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).