1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-(2-oxoethenoxy)phenyl]hepta-1,6-diene-3,5-dione;ruthenium

C22H18O7Ru — CID 176536967

IUPAC1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-(2-oxoethenoxy)phenyl]hepta-1,6-diene-3,5-dione;ruthenium
SMILESCOc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC=C=O)c2)ccc1O.[Ru]
InChIInChI=1S/C22H18O7.Ru/c1-28-21-12-15(4-8-19(21)26)2-6-17(24)14-18(25)7-3-16-5-9-20(27)22(13-16)29-11-10-23;/h2-9,11-13,26-27H,14H2,1H3;
InChIKeyWHDYHGDIFVRDFL-UHFFFAOYSA-N
MW495.45 g/mol
LogP3.08
Rot. Bonds9

About 1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-(2-oxoethenoxy)phenyl]hepta-1,6-diene-3,5-dione;ruthenium

1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-(2-oxoethenoxy)phenyl]hepta-1,6-diene-3,5-dione;ruthenium (PubChem CID 176536967) has the molecular formula C22H18O7Ru and a molecular weight of 495.45 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-(2-oxoethenoxy)phenyl]hepta-1,6-diene-3,5-dione;ruthenium.

Molecular Properties

Compound Name1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-(2-oxoethenoxy)phenyl]hepta-1,6-diene-3,5-dione;ruthenium
PubChem CID176536967
Molecular FormulaC22H18O7Ru
Molecular Weight495.45 g/mol
Exact Mass496.01
IUPAC Name1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-(2-oxoethenoxy)phenyl]hepta-1,6-diene-3,5-dione;ruthenium
SMILESCOc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC=C=O)c2)ccc1O.[Ru]
InChIInChI=1S/C22H18O7.Ru/c1-28-21-12-15(4-8-19(21)26)2-6-17(24)14-18(25)7-3-16-5-9-20(27)22(13-16)29-11-10-23;/h2-9,11-13,26-27H,14H2,1H3;
InChIKeyWHDYHGDIFVRDFL-UHFFFAOYSA-N
XLogP3.08
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
CID 174827534
CID 174827534
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674
(1E,6E)-1-(4-ethoxy-3-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 176896377
(1E,6E)-1-(4-chlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554597
(E)-N-hydroxy-3-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]prop-2-enamide
CID 177379694
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-methylidenehepta-1,6-dien-3-one
CID 126583439
(1E,6E)-1-(3-chloro-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68550621
1-(3-ethoxy-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67010274
(1E,6E)-1-(3-fluoro-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551811

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-(2-oxoethenoxy)phenyl]hepta-1,6-diene-3,5-dione;ruthenium?
The IUPAC name of 1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-(2-oxoethenoxy)phenyl]hepta-1,6-diene-3,5-dione;ruthenium (CID 176536967) is 1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-(2-oxoethenoxy)phenyl]hepta-1,6-diene-3,5-dione;ruthenium.
What is the SMILES notation for 1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-(2-oxoethenoxy)phenyl]hepta-1,6-diene-3,5-dione;ruthenium?
The canonical SMILES for 1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-(2-oxoethenoxy)phenyl]hepta-1,6-diene-3,5-dione;ruthenium is COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC=C=O)c2)ccc1O.[Ru].
What is the InChIKey of 1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-(2-oxoethenoxy)phenyl]hepta-1,6-diene-3,5-dione;ruthenium?
The InChIKey is WHDYHGDIFVRDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O7.Ru/c1-28-21-12-15(4-8-19(21)26)2-6-17(24)14-18(25)7-3-16-5-9-20(27)22(13-16)29-11-10-23;/h2-9,11-13,26-27H,14H2,1H3;.
What are the key properties of 1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-(2-oxoethenoxy)phenyl]hepta-1,6-diene-3,5-dione;ruthenium?
1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-(2-oxoethenoxy)phenyl]hepta-1,6-diene-3,5-dione;ruthenium has a molecular weight of 495.45 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-(2-oxoethenoxy)phenyl]hepta-1,6-diene-3,5-dione;ruthenium is sourced from PubChem (CID 176536967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).