(1E,4E)-1,5-bis(2,5-dimethoxyphenyl)penta-1,4-dien-3-one

C21H22O5 — CID 10831969

IUPAC(1E,4E)-1,5-bis(2,5-dimethoxyphenyl)penta-1,4-dien-3-one
SMILESCOc1ccc(OC)c(/C=C/C(=O)/C=C/c2cc(OC)ccc2OC)c1
InChIInChI=1S/C21H22O5/c1-23-18-9-11-20(25-3)15(13-18)5-7-17(22)8-6-16-14-19(24-2)10-12-21(16)26-4/h5-14H,1-4H3/b7-5+,8-6+
InChIKeySXCNUJCWUYAUNK-KQQUZDAGSA-N
MW354.40 g/mol
LogP4.02
Rot. Bonds8

About (1E,4E)-1,5-bis(2,5-dimethoxyphenyl)penta-1,4-dien-3-one

(1E,4E)-1,5-bis(2,5-dimethoxyphenyl)penta-1,4-dien-3-one (PubChem CID 10831969) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is (1E,4E)-1,5-bis(2,5-dimethoxyphenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1,5-bis(2,5-dimethoxyphenyl)penta-1,4-dien-3-one
PubChem CID10831969
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name(1E,4E)-1,5-bis(2,5-dimethoxyphenyl)penta-1,4-dien-3-one
SMILESCOc1ccc(OC)c(/C=C/C(=O)/C=C/c2cc(OC)ccc2OC)c1
InChIInChI=1S/C21H22O5/c1-23-18-9-11-20(25-3)15(13-18)5-7-17(22)8-6-16-14-19(24-2)10-12-21(16)26-4/h5-14H,1-4H3/b7-5+,8-6+
InChIKeySXCNUJCWUYAUNK-KQQUZDAGSA-N
XLogP4.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1,5-bis(2,5-dimethoxyphenyl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1,5-bis(2,5-dimethoxyphenyl)penta-1,4-dien-3-one (CID 10831969) is (1E,4E)-1,5-bis(2,5-dimethoxyphenyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1,5-bis(2,5-dimethoxyphenyl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1,5-bis(2,5-dimethoxyphenyl)penta-1,4-dien-3-one is COc1ccc(OC)c(/C=C/C(=O)/C=C/c2cc(OC)ccc2OC)c1.
What is the InChIKey of (1E,4E)-1,5-bis(2,5-dimethoxyphenyl)penta-1,4-dien-3-one?
The InChIKey is SXCNUJCWUYAUNK-KQQUZDAGSA-N. The full InChI is InChI=1S/C21H22O5/c1-23-18-9-11-20(25-3)15(13-18)5-7-17(22)8-6-16-14-19(24-2)10-12-21(16)26-4/h5-14H,1-4H3/b7-5+,8-6+.
What are the key properties of (1E,4E)-1,5-bis(2,5-dimethoxyphenyl)penta-1,4-dien-3-one?
(1E,4E)-1,5-bis(2,5-dimethoxyphenyl)penta-1,4-dien-3-one has a molecular weight of 354.40 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1,5-bis(2,5-dimethoxyphenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 10831969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).