(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;2-cyanoprop-2-enoic acid

C25H23NO8 — CID 174756589

IUPAC(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;2-cyanoprop-2-enoic acid
SMILESC=C(C#N)C(=O)O.COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C21H20O6.C4H3NO2/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2;1-3(2-5)4(6)7/h3-12,24-25H,13H2,1-2H3;1H2,(H,6,7)/b7-3+,8-4+;
InChIKeyUTUMVTWCYUHUJL-UQXJJJGTSA-N
MW465.46 g/mol
LogP3.52
Rot. Bonds9

About (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;2-cyanoprop-2-enoic acid

(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;2-cyanoprop-2-enoic acid (PubChem CID 174756589) has the molecular formula C25H23NO8 and a molecular weight of 465.46 g/mol. Its IUPAC name is (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;2-cyanoprop-2-enoic acid
PubChem CID174756589
Molecular FormulaC25H23NO8
Molecular Weight465.46 g/mol
Exact Mass465.14
IUPAC Name(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;2-cyanoprop-2-enoic acid
SMILESC=C(C#N)C(=O)O.COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C21H20O6.C4H3NO2/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2;1-3(2-5)4(6)7/h3-12,24-25H,13H2,1-2H3;1H2,(H,6,7)/b7-3+,8-4+;
InChIKeyUTUMVTWCYUHUJL-UQXJJJGTSA-N
XLogP3.52
TPSA154.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(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
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-methylidenehepta-1,6-dien-3-one
CID 126583439
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674
CID 174827534
CID 174827534
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 172725017
(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-(4-chlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554597
(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 (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;2-cyanoprop-2-enoic acid?
The IUPAC name of (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;2-cyanoprop-2-enoic acid (CID 174756589) is (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;2-cyanoprop-2-enoic acid.
What is the SMILES notation for (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;2-cyanoprop-2-enoic acid?
The canonical SMILES for (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;2-cyanoprop-2-enoic acid is C=C(C#N)C(=O)O.COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O.
What is the InChIKey of (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;2-cyanoprop-2-enoic acid?
The InChIKey is UTUMVTWCYUHUJL-UQXJJJGTSA-N. The full InChI is InChI=1S/C21H20O6.C4H3NO2/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2;1-3(2-5)4(6)7/h3-12,24-25H,13H2,1-2H3;1H2,(H,6,7)/b7-3+,8-4+;.
What are the key properties of (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;2-cyanoprop-2-enoic acid?
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;2-cyanoprop-2-enoic acid has a molecular weight of 465.46 g/mol, XLogP of 3.52, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;2-cyanoprop-2-enoic acid is sourced from PubChem (CID 174756589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).