(1E,4E)-1-(2-hydroxy-5-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one

C21H22O6 — CID 118731497

IUPAC(1E,4E)-1-(2-hydroxy-5-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
SMILESCOc1ccc(O)c(/C=C/C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C21H22O6/c1-24-17-9-10-18(23)15(13-17)6-8-16(22)7-5-14-11-19(25-2)21(27-4)20(12-14)26-3/h5-13,23H,1-4H3/b7-5+,8-6+
InChIKeyVSKOPXZGQRWQHN-KQQUZDAGSA-N
MW370.40 g/mol
LogP3.72
Rot. Bonds8

About (1E,4E)-1-(2-hydroxy-5-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one

(1E,4E)-1-(2-hydroxy-5-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one (PubChem CID 118731497) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is (1E,4E)-1-(2-hydroxy-5-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-(2-hydroxy-5-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
PubChem CID118731497
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name(1E,4E)-1-(2-hydroxy-5-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
SMILESCOc1ccc(O)c(/C=C/C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C21H22O6/c1-24-17-9-10-18(23)15(13-17)6-8-16(22)7-5-14-11-19(25-2)21(27-4)20(12-14)26-3/h5-13,23H,1-4H3/b7-5+,8-6+
InChIKeyVSKOPXZGQRWQHN-KQQUZDAGSA-N
XLogP3.72
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1E,4E)-1-(2,3,4-trimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
CID 46231643
4-(2-hydroxy-5-methoxyphenyl)but-3-en-2-one
CID 67020173
(E)-3-(2-hydroxy-5-methoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 162624464
(E)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enamide
CID 55266805
(1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)penta-1,4-dien-3-one
CID 127040112
(1E,4E,6E)-5-hydroxy-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,4,6-trien-3-one
CID 137360965
(E)-1-(2,6-dihydroxy-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5270541
1-(2,3-dimethoxyphenyl)-5-(3-methoxyphenyl)penta-1,4-dien-3-one
CID 78694145
(E)-N-[5-methoxy-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 135360201
6-(2,5-dimethoxyphenyl)-4-oxohexa-2,5-dienoic acid
CID 54025408
(1E,6E)-1-(3,4-dihydroxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 118722821
1-sulfonyl-4-(3,4,5-trimethoxyphenyl)but-3-en-2-one
CID 173037255

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-(2-hydroxy-5-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-(2-hydroxy-5-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one (CID 118731497) is (1E,4E)-1-(2-hydroxy-5-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-(2-hydroxy-5-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-(2-hydroxy-5-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one is COc1ccc(O)c(/C=C/C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c1.
What is the InChIKey of (1E,4E)-1-(2-hydroxy-5-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one?
The InChIKey is VSKOPXZGQRWQHN-KQQUZDAGSA-N. The full InChI is InChI=1S/C21H22O6/c1-24-17-9-10-18(23)15(13-17)6-8-16(22)7-5-14-11-19(25-2)21(27-4)20(12-14)26-3/h5-13,23H,1-4H3/b7-5+,8-6+.
What are the key properties of (1E,4E)-1-(2-hydroxy-5-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one?
(1E,4E)-1-(2-hydroxy-5-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one has a molecular weight of 370.40 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-(2-hydroxy-5-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 118731497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).