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

C29H25F3O4 — CID 134137892

IUPAC(1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-[2-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
SMILESCOc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C29H25F3O4/c1-34-24-15-9-20(10-16-24)8-11-22-18-25(35-2)19-28(36-3)26(22)17-14-23(33)13-12-21-6-4-5-7-27(21)29(30,31)32/h4-19H,1-3H3/b11-8+,13-12+,17-14+
InChIKeyFUEKGTJRNUUDOR-BGPZFKCKSA-N
MW494.51 g/mol
LogP7.20
Rot. Bonds9

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

(1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-[2-(trifluoromethyl)phenyl]penta-1,4-dien-3-one (PubChem CID 134137892) has the molecular formula C29H25F3O4 and a molecular weight of 494.51 g/mol. Its IUPAC name is (1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-[2-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
PubChem CID134137892
Molecular FormulaC29H25F3O4
Molecular Weight494.51 g/mol
Exact Mass494.17
IUPAC Name(1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-[2-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
SMILESCOc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C29H25F3O4/c1-34-24-15-9-20(10-16-24)8-11-22-18-25(35-2)19-28(36-3)26(22)17-14-23(33)13-12-21-6-4-5-7-27(21)29(30,31)32/h4-19H,1-3H3/b11-8+,13-12+,17-14+
InChIKeyFUEKGTJRNUUDOR-BGPZFKCKSA-N
XLogP7.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.51
LogP ≤ 57.20
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

2,3',4,5'-Tetramethoxystilbene
CID 5354004
Longistyline C
CID 6446720
Isoarundinin I
CID 11187204
Tocris-1509
CID 6604874
Isoarundinin II
CID 91542987
1,5-Bis(3,5-dimethoxyphenyl)penta-1,4-dien-3-one
CID 5860762
[9-(4-Methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] dihydrogen phosphate
CID 11947948
(1E)-1-[(3,5-dimethoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-2-one
CID 60166222
(1E)-1-[(3,5-dimethoxyphenyl)methylidene]-7-methoxy-3,4-dihydronaphthalen-2-one
CID 60166223
(1E)-6-methoxy-1-[(2,3,4-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-2-one
CID 60166348
(1E,4E)-1,5-bis(2,4-dimethoxyphenyl)penta-1,4-dien-3-one
CID 1352182
(2E,6E)-2,6-bis(2,3,4-trimethoxybenzylidene)cyclohexanone
CID 5322717

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-[2-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]penta-1,4-dien-3-one (CID 134137892) is (1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-[2-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]penta-1,4-dien-3-one is COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of (1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-[2-(trifluoromethyl)phenyl]penta-1,4-dien-3-one?
The InChIKey is FUEKGTJRNUUDOR-BGPZFKCKSA-N. The full InChI is InChI=1S/C29H25F3O4/c1-34-24-15-9-20(10-16-24)8-11-22-18-25(35-2)19-28(36-3)26(22)17-14-23(33)13-12-21-6-4-5-7-27(21)29(30,31)32/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-(trifluoromethyl)phenyl]penta-1,4-dien-3-one?
(1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-[2-(trifluoromethyl)phenyl]penta-1,4-dien-3-one has a molecular weight of 494.51 g/mol, XLogP of 7.20, 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-(trifluoromethyl)phenyl]penta-1,4-dien-3-one is sourced from PubChem (CID 134137892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).