(1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(2-fluorophenyl)penta-1,4-dien-3-one

C28H25FO4 — CID 57402868

IUPAC(1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(2-fluorophenyl)penta-1,4-dien-3-one
SMILESCOc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2ccccc2F)cc1
InChIInChI=1S/C28H25FO4/c1-31-24-15-9-20(10-16-24)8-11-22-18-25(32-2)19-28(33-3)26(22)17-14-23(30)13-12-21-6-4-5-7-27(21)29/h4-19H,1-3H3/b11-8+,13-12+,17-14+
InChIKeyRMKQTQVFCUESQF-BGPZFKCKSA-N
MW444.50 g/mol
LogP6.32
Rot. Bonds9

About (1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(2-fluorophenyl)penta-1,4-dien-3-one

(1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(2-fluorophenyl)penta-1,4-dien-3-one (PubChem CID 57402868) has the molecular formula C28H25FO4 and a molecular weight of 444.50 g/mol. Its IUPAC name is (1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(2-fluorophenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(2-fluorophenyl)penta-1,4-dien-3-one
PubChem CID57402868
Molecular FormulaC28H25FO4
Molecular Weight444.50 g/mol
Exact Mass444.17
IUPAC Name(1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(2-fluorophenyl)penta-1,4-dien-3-one
SMILESCOc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2ccccc2F)cc1
InChIInChI=1S/C28H25FO4/c1-31-24-15-9-20(10-16-24)8-11-22-18-25(32-2)19-28(33-3)26(22)17-14-23(30)13-12-21-6-4-5-7-27(21)29/h4-19H,1-3H3/b11-8+,13-12+,17-14+
InChIKeyRMKQTQVFCUESQF-BGPZFKCKSA-N
XLogP6.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1E,4E)-1-(3,5-dichlorophenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one
CID 57399349
[4-[(1E,4E)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-oxopenta-1,4-dienyl]phenyl] nitrate
CID 57397686
(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(2-methylphenyl)prop-2-en-1-one
CID 54583718
3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-N-ethylprop-2-enamide
CID 174654961
(E)-3-(2-fluorophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 127043928
[4-(2-phenylpropan-2-yl)phenyl] (E)-3-[2,4-dimethoxy-6-[(E)-2-phenylethenyl]phenyl]prop-2-enoate
CID 175032827
(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 71652530
(E)-N-butyl-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 71495784
(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 54583562
(E)-N-cyclohexyl-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 71495781
(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-hexoxyphenyl)prop-2-en-1-one
CID 54581750
(E)-N-(2,5-dimethoxyphenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 9098501

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(2-fluorophenyl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(2-fluorophenyl)penta-1,4-dien-3-one (CID 57402868) is (1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(2-fluorophenyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(2-fluorophenyl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(2-fluorophenyl)penta-1,4-dien-3-one is COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2ccccc2F)cc1.
What is the InChIKey of (1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(2-fluorophenyl)penta-1,4-dien-3-one?
The InChIKey is RMKQTQVFCUESQF-BGPZFKCKSA-N. The full InChI is InChI=1S/C28H25FO4/c1-31-24-15-9-20(10-16-24)8-11-22-18-25(32-2)19-28(33-3)26(22)17-14-23(30)13-12-21-6-4-5-7-27(21)29/h4-19H,1-3H3/b11-8+,13-12+,17-14+.
What are the key properties of (1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(2-fluorophenyl)penta-1,4-dien-3-one?
(1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(2-fluorophenyl)penta-1,4-dien-3-one has a molecular weight of 444.50 g/mol, XLogP of 6.32, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(2-fluorophenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 57402868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).