(E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one

C22H26O6 — CID 5318568

IUPAC(E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
SMILESCOc1cc(CC/C=C/C(=O)CCc2cc(OC)c(O)c(OC)c2)ccc1O
InChIInChI=1S/C22H26O6/c1-26-19-12-15(9-11-18(19)24)6-4-5-7-17(23)10-8-16-13-20(27-2)22(25)21(14-16)28-3/h5,7,9,11-14,24-25H,4,6,8,10H2,1-3H3/b7-5+
InChIKeyGCCMDTDROAUVAS-FNORWQNLSA-N
MW386.44 g/mol
LogP3.81
Rot. Bonds10

About (E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one

(E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one (PubChem CID 5318568) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is (E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one.

Molecular Properties

Compound Name(E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
PubChem CID5318568
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name(E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
SMILESCOc1cc(CC/C=C/C(=O)CCc2cc(OC)c(O)c(OC)c2)ccc1O
InChIInChI=1S/C22H26O6/c1-26-19-12-15(9-11-18(19)24)6-4-5-7-17(23)10-8-16-13-20(27-2)22(25)21(14-16)28-3/h5,7,9,11-14,24-25H,4,6,8,10H2,1-3H3/b7-5+
InChIKeyGCCMDTDROAUVAS-FNORWQNLSA-N
XLogP3.81
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
(E)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 10130870
12-(4-hydroxy-3-methoxyphenyl)-10-oxododec-8-enoic acid
CID 85050083
7-[3-(ethylaminomethyl)-4-hydroxy-5-(hydroxymethoxy)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 162944674
1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-[1-(methylaminomethyl)cyclopentyl]oxyphenyl]hept-4-en-3-one
CID 162839670
(E)-1-(3,4-dihydroxyphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-1-en-3-one
CID 71681706
5-(4-hydroxy-3-methoxyphenyl)pent-2-enal
CID 86067900
magnesium bis(3-(4-hydroxy-3-methoxyphenyl)propanoate)
CID 154644614
(E)-5-(4-hydroxy-3-methoxyphenyl)-1-piperidin-1-ylpent-2-en-1-one
CID 11630663
(E)-1-(3,4-dimethoxyphenyl)-7-pyridin-3-ylhept-4-en-3-one
CID 53357194
CID 175936648
CID 175936648
(4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-4,6-dien-3-one
CID 5372374

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one?
The IUPAC name of (E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one (CID 5318568) is (E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one.
What is the SMILES notation for (E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one?
The canonical SMILES for (E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one is COc1cc(CC/C=C/C(=O)CCc2cc(OC)c(O)c(OC)c2)ccc1O.
What is the InChIKey of (E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one?
The InChIKey is GCCMDTDROAUVAS-FNORWQNLSA-N. The full InChI is InChI=1S/C22H26O6/c1-26-19-12-15(9-11-18(19)24)6-4-5-7-17(23)10-8-16-13-20(27-2)22(25)21(14-16)28-3/h5,7,9,11-14,24-25H,4,6,8,10H2,1-3H3/b7-5+.
What are the key properties of (E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one?
(E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one has a molecular weight of 386.44 g/mol, XLogP of 3.81, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one is sourced from PubChem (CID 5318568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).