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

C29H25F3O4 — CID 57402877

IUPAC(1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
SMILESCOc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H25F3O4/c1-34-25-14-9-20(10-15-25)7-11-22-18-26(35-2)19-28(36-3)27(22)16-13-24(33)12-8-21-5-4-6-23(17-21)29(30,31)32/h4-19H,1-3H3/b11-7+,12-8+,16-13+
InChIKeyRAHIQNNNOTWFHR-DSBBEBOLSA-N
MW494.51 g/mol
LogP7.20
Rot. Bonds9

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

(1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one (PubChem CID 57402877) 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-[3-(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-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
PubChem CID57402877
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-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
SMILESCOc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H25F3O4/c1-34-25-14-9-20(10-15-25)7-11-22-18-26(35-2)19-28(36-3)27(22)16-13-24(33)12-8-21-5-4-6-23(17-21)29(30,31)32/h4-19H,1-3H3/b11-7+,12-8+,16-13+
InChIKeyRAHIQNNNOTWFHR-DSBBEBOLSA-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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Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-[3-(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-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one (CID 57402877) is (1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-[3-(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-[3-(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-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one is COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of (1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one?
The InChIKey is RAHIQNNNOTWFHR-DSBBEBOLSA-N. The full InChI is InChI=1S/C29H25F3O4/c1-34-25-14-9-20(10-15-25)7-11-22-18-26(35-2)19-28(36-3)27(22)16-13-24(33)12-8-21-5-4-6-23(17-21)29(30,31)32/h4-19H,1-3H3/b11-7+,12-8+,16-13+.
What are the key properties of (1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one?
(1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-[3-(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-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one is sourced from PubChem (CID 57402877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).