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

C29H28O5 — CID 57390605

IUPAC(1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(4-methoxyphenyl)penta-1,4-dien-3-one
SMILESCOc1ccc(/C=C/C(=O)/C=C/c2c(/C=C/c3ccc(OC)cc3)cc(OC)cc2OC)cc1
InChIInChI=1S/C29H28O5/c1-31-25-14-7-21(8-15-25)5-11-23-19-27(33-3)20-29(34-4)28(23)18-13-24(30)12-6-22-9-16-26(32-2)17-10-22/h5-20H,1-4H3/b11-5+,12-6+,18-13+
InChIKeyHVKVQYQHKOELRK-NMTUHPLNSA-N
MW456.54 g/mol
LogP6.19
Rot. Bonds10

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

(1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(4-methoxyphenyl)penta-1,4-dien-3-one (PubChem CID 57390605) has the molecular formula C29H28O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is (1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(4-methoxyphenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(4-methoxyphenyl)penta-1,4-dien-3-one
PubChem CID57390605
Molecular FormulaC29H28O5
Molecular Weight456.54 g/mol
Exact Mass456.19
IUPAC Name(1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(4-methoxyphenyl)penta-1,4-dien-3-one
SMILESCOc1ccc(/C=C/C(=O)/C=C/c2c(/C=C/c3ccc(OC)cc3)cc(OC)cc2OC)cc1
InChIInChI=1S/C29H28O5/c1-31-25-14-7-21(8-15-25)5-11-23-19-27(33-3)20-29(34-4)28(23)18-13-24(30)12-6-22-9-16-26(32-2)17-10-22/h5-20H,1-4H3/b11-5+,12-6+,18-13+
InChIKeyHVKVQYQHKOELRK-NMTUHPLNSA-N
XLogP6.19
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(4-methoxyphenyl)penta-1,4-dien-3-one (CID 57390605) is (1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(4-methoxyphenyl)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-(4-methoxyphenyl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(4-methoxyphenyl)penta-1,4-dien-3-one is COc1ccc(/C=C/C(=O)/C=C/c2c(/C=C/c3ccc(OC)cc3)cc(OC)cc2OC)cc1.
What is the InChIKey of (1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(4-methoxyphenyl)penta-1,4-dien-3-one?
The InChIKey is HVKVQYQHKOELRK-NMTUHPLNSA-N. The full InChI is InChI=1S/C29H28O5/c1-31-25-14-7-21(8-15-25)5-11-23-19-27(33-3)20-29(34-4)28(23)18-13-24(30)12-6-22-9-16-26(32-2)17-10-22/h5-20H,1-4H3/b11-5+,12-6+,18-13+.
What are the key properties of (1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(4-methoxyphenyl)penta-1,4-dien-3-one?
(1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(4-methoxyphenyl)penta-1,4-dien-3-one has a molecular weight of 456.54 g/mol, XLogP of 6.19, 10 rotatable bonds, 0 hydrogen bond donors, and 5 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-(4-methoxyphenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 57390605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).