(1E,4E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one

C21H22O5 — CID 121289546

IUPAC(1E,4E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one
SMILESCOc1cc(CC/C=C/C(=O)/C=C/c2ccc(O)c(CO)c2)ccc1O
InChIInChI=1S/C21H22O5/c1-26-21-13-15(8-11-20(21)25)4-2-3-5-18(23)9-6-16-7-10-19(24)17(12-16)14-22/h3,5-13,22,24-25H,2,4,14H2,1H3/b5-3+,9-6+
InChIKeyXUTWIVUXNDQZGN-USXIXMCRSA-N
MW354.40 g/mol
LogP3.37
Rot. Bonds8

About (1E,4E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one

(1E,4E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one (PubChem CID 121289546) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is (1E,4E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one
PubChem CID121289546
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name(1E,4E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one
SMILESCOc1cc(CC/C=C/C(=O)/C=C/c2ccc(O)c(CO)c2)ccc1O
InChIInChI=1S/C21H22O5/c1-26-21-13-15(8-11-20(21)25)4-2-3-5-18(23)9-6-16-7-10-19(24)17(12-16)14-22/h3,5-13,22,24-25H,2,4,14H2,1H3/b5-3+,9-6+
InChIKeyXUTWIVUXNDQZGN-USXIXMCRSA-N
XLogP3.37
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 91715816
1-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one
CID 175197578
(1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 173481185
(E)-1-(3,4-dihydroxyphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-1-en-3-one
CID 71681706
(1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 158866667
(E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 5318568
(E)-5-(4-hydroxy-3-methoxyphenyl)-1-piperidin-1-ylpent-2-en-1-one
CID 11630663
4-[(E)-4-(4-hydroxy-3-methoxyphenyl)but-2-enyl]-2-(hydroxymethyl)phenol
CID 122643932
1-(2-chloro-4-hydroxy-3-methoxyphenyl)-5-[4-hydroxy-3-(hydroxymethyl)phenyl]penta-1,4-dien-3-one
CID 123470022
5-(4-hydroxy-3-methoxyphenyl)pent-2-enal
CID 86067900
(4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-4,6-dien-3-one
CID 5372374
4-(4-hydroxy-3-methoxyphenyl)-1-sulfinylbut-3-en-2-one
CID 173037337

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one (CID 121289546) is (1E,4E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one is COc1cc(CC/C=C/C(=O)/C=C/c2ccc(O)c(CO)c2)ccc1O.
What is the InChIKey of (1E,4E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one?
The InChIKey is XUTWIVUXNDQZGN-USXIXMCRSA-N. The full InChI is InChI=1S/C21H22O5/c1-26-21-13-15(8-11-20(21)25)4-2-3-5-18(23)9-6-16-7-10-19(24)17(12-16)14-22/h3,5-13,22,24-25H,2,4,14H2,1H3/b5-3+,9-6+.
What are the key properties of (1E,4E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one?
(1E,4E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one has a molecular weight of 354.40 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one is sourced from PubChem (CID 121289546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).