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

C21H22O7 — CID 10691533

IUPAC(1E,4E)-1,5-bis(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one
SMILESCOc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1O
InChIInChI=1S/C21H22O7/c1-25-16-9-13(10-17(26-2)20(16)23)5-7-15(22)8-6-14-11-18(27-3)21(24)19(12-14)28-4/h5-12,23-24H,1-4H3/b7-5+,8-6+
InChIKeyDDGVRFAFSCAHHH-KQQUZDAGSA-N
MW386.40 g/mol
LogP3.43
Rot. Bonds8

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

(1E,4E)-1,5-bis(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one (PubChem CID 10691533) has the molecular formula C21H22O7 and a molecular weight of 386.40 g/mol. Its IUPAC name is (1E,4E)-1,5-bis(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1,5-bis(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one
PubChem CID10691533
Molecular FormulaC21H22O7
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Name(1E,4E)-1,5-bis(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one
SMILESCOc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1O
InChIInChI=1S/C21H22O7/c1-25-16-9-13(10-17(26-2)20(16)23)5-7-15(22)8-6-14-11-18(27-3)21(24)19(12-14)28-4/h5-12,23-24H,1-4H3/b7-5+,8-6+
InChIKeyDDGVRFAFSCAHHH-KQQUZDAGSA-N
XLogP3.43
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1,5-bis(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one (CID 10691533) is (1E,4E)-1,5-bis(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1,5-bis(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1,5-bis(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one is COc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1O.
What is the InChIKey of (1E,4E)-1,5-bis(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one?
The InChIKey is DDGVRFAFSCAHHH-KQQUZDAGSA-N. The full InChI is InChI=1S/C21H22O7/c1-25-16-9-13(10-17(26-2)20(16)23)5-7-15(22)8-6-14-11-18(27-3)21(24)19(12-14)28-4/h5-12,23-24H,1-4H3/b7-5+,8-6+.
What are the key properties of (1E,4E)-1,5-bis(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one?
(1E,4E)-1,5-bis(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one has a molecular weight of 386.40 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1,5-bis(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 10691533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).