(1E,4Z,6E)-1,7-bis(2-fluoro-4-methoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one

C21H18F2O4 — CID 59695569

IUPAC(1E,4Z,6E)-1,7-bis(2-fluoro-4-methoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
SMILESCOc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC)cc2F)c(F)c1
InChIInChI=1S/C21H18F2O4/c1-26-18-9-5-14(20(22)12-18)3-7-16(24)11-17(25)8-4-15-6-10-19(27-2)13-21(15)23/h3-13,24H,1-2H3/b7-3+,8-4+,16-11-
InChIKeyXZWLKOYMSMRFOJ-BNBZNRLZSA-N
MW372.37 g/mol
LogP4.72
Rot. Bonds7

About (1E,4Z,6E)-1,7-bis(2-fluoro-4-methoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one

(1E,4Z,6E)-1,7-bis(2-fluoro-4-methoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one (PubChem CID 59695569) has the molecular formula C21H18F2O4 and a molecular weight of 372.37 g/mol. Its IUPAC name is (1E,4Z,6E)-1,7-bis(2-fluoro-4-methoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4Z,6E)-1,7-bis(2-fluoro-4-methoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
PubChem CID59695569
Molecular FormulaC21H18F2O4
Molecular Weight372.37 g/mol
Exact Mass372.12
IUPAC Name(1E,4Z,6E)-1,7-bis(2-fluoro-4-methoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
SMILESCOc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC)cc2F)c(F)c1
InChIInChI=1S/C21H18F2O4/c1-26-18-9-5-14(20(22)12-18)3-7-16(24)11-17(25)8-4-15-6-10-19(27-2)13-21(15)23/h3-13,24H,1-2H3/b7-3+,8-4+,16-11-
InChIKeyXZWLKOYMSMRFOJ-BNBZNRLZSA-N
XLogP4.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze (1E,4Z,6E)-1,7-bis(2-fluoro-4-methoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1E,4Z,6E)-5-hydroxy-1-[2-hydroxy-4-(hydroxymethyl)phenyl]-7-(2-hydroxy-4-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 88559652
bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-methoxyphenyl)hepta-1,4,6-trien-3-one);nickel
CID 10842631
(1E,6E)-5-hydroxy-1,7-bis(3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 136703950
1-ethenyl-2-fluoro-4-methoxybenzene
CID 119031990
(1E,6E)-5-hydroxy-1,7-bis(2-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 153275178
(E)-1-[2-[(dimethylamino)methyl]phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 10380856
(1E,4E)-1,5-bis(2-bromo-5-methoxyphenyl)penta-1,4-dien-3-one
CID 85469362
1-(2,4-dimethoxyphenyl)penta-1,4-dien-3-one
CID 175699870
1,5-bis(2,4-difluorophenyl)penta-1,4-dien-3-one
CID 68697765
6-(2,5-dimethoxyphenyl)-4-oxohexa-2,5-dienoic acid
CID 54025408
(2Z,4E)-5-(2,4-dimethoxyphenyl)-3-methylpenta-2,4-dienoic acid
CID 1368846
(1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 98046576

Frequently Asked Questions

What is the IUPAC name of (1E,4Z,6E)-1,7-bis(2-fluoro-4-methoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4Z,6E)-1,7-bis(2-fluoro-4-methoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one (CID 59695569) is (1E,4Z,6E)-1,7-bis(2-fluoro-4-methoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4Z,6E)-1,7-bis(2-fluoro-4-methoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4Z,6E)-1,7-bis(2-fluoro-4-methoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one is COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC)cc2F)c(F)c1.
What is the InChIKey of (1E,4Z,6E)-1,7-bis(2-fluoro-4-methoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one?
The InChIKey is XZWLKOYMSMRFOJ-BNBZNRLZSA-N. The full InChI is InChI=1S/C21H18F2O4/c1-26-18-9-5-14(20(22)12-18)3-7-16(24)11-17(25)8-4-15-6-10-19(27-2)13-21(15)23/h3-13,24H,1-2H3/b7-3+,8-4+,16-11-.
What are the key properties of (1E,4Z,6E)-1,7-bis(2-fluoro-4-methoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one?
(1E,4Z,6E)-1,7-bis(2-fluoro-4-methoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one has a molecular weight of 372.37 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z,6E)-1,7-bis(2-fluoro-4-methoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one is sourced from PubChem (CID 59695569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).