4-[(1E,6E)-7-(4-oxidophenyl)-3,5-dioxohepta-1,6-dienyl]phenolate

C19H14O4-2 — CID 145222836

IUPAC4-[(1E,6E)-7-(4-oxidophenyl)-3,5-dioxohepta-1,6-dienyl]phenolate
SMILESO=C(/C=C/c1ccc([O-])cc1)CC(=O)/C=C/c1ccc([O-])cc1
InChIInChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/p-2/b11-5+,12-6+
InChIKeyPREBVFJICNPEKM-YDWXAUTNSA-L
MW306.32 g/mol
LogP2.09
Rot. Bonds6

About 4-[(1E,6E)-7-(4-oxidophenyl)-3,5-dioxohepta-1,6-dienyl]phenolate

4-[(1E,6E)-7-(4-oxidophenyl)-3,5-dioxohepta-1,6-dienyl]phenolate (PubChem CID 145222836) has the molecular formula C19H14O4-2 and a molecular weight of 306.32 g/mol. Its IUPAC name is 4-[(1E,6E)-7-(4-oxidophenyl)-3,5-dioxohepta-1,6-dienyl]phenolate.

Molecular Properties

Compound Name4-[(1E,6E)-7-(4-oxidophenyl)-3,5-dioxohepta-1,6-dienyl]phenolate
PubChem CID145222836
Molecular FormulaC19H14O4-2
Molecular Weight306.32 g/mol
Exact Mass306.09
IUPAC Name4-[(1E,6E)-7-(4-oxidophenyl)-3,5-dioxohepta-1,6-dienyl]phenolate
SMILESO=C(/C=C/c1ccc([O-])cc1)CC(=O)/C=C/c1ccc([O-])cc1
InChIInChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/p-2/b11-5+,12-6+
InChIKeyPREBVFJICNPEKM-YDWXAUTNSA-L
XLogP2.09
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(1E,6E)-7-(4-oxidophenyl)-3,5-dioxohepta-1,6-dienyl]phenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azanium 4-[(E)-2-carboxyethenyl]phenolate
CID 54720228
2,4-dioxo-6-phenylhex-5-enoic acid
CID 54380615
(E)-2,4-dioxo-6-phenylhex-5-enal
CID 144721272
(1E,6E)-1-(3,5-dihydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551560
(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 11143033
(1E,6E)-1-(2-chloro-4-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 44538344
1,7-dinaphthalen-2-ylhepta-1,6-diene-3,5-dione
CID 86098447
(E)-3-oxo-5-(4-phenoxyphenyl)pent-4-enoic acid
CID 174998337
1-(3,4-dimethylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68555339
6,6-dimethyl-1-phenylhept-1-ene-3,5-dione
CID 54280187
(1E,6E)-1-(4-hydroxy-3-nitrophenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554736
4-[(E)-3-oxopent-1-enyl]benzaldehyde
CID 127259618

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,6E)-7-(4-oxidophenyl)-3,5-dioxohepta-1,6-dienyl]phenolate?
The IUPAC name of 4-[(1E,6E)-7-(4-oxidophenyl)-3,5-dioxohepta-1,6-dienyl]phenolate (CID 145222836) is 4-[(1E,6E)-7-(4-oxidophenyl)-3,5-dioxohepta-1,6-dienyl]phenolate.
What is the SMILES notation for 4-[(1E,6E)-7-(4-oxidophenyl)-3,5-dioxohepta-1,6-dienyl]phenolate?
The canonical SMILES for 4-[(1E,6E)-7-(4-oxidophenyl)-3,5-dioxohepta-1,6-dienyl]phenolate is O=C(/C=C/c1ccc([O-])cc1)CC(=O)/C=C/c1ccc([O-])cc1.
What is the InChIKey of 4-[(1E,6E)-7-(4-oxidophenyl)-3,5-dioxohepta-1,6-dienyl]phenolate?
The InChIKey is PREBVFJICNPEKM-YDWXAUTNSA-L. The full InChI is InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/p-2/b11-5+,12-6+.
What are the key properties of 4-[(1E,6E)-7-(4-oxidophenyl)-3,5-dioxohepta-1,6-dienyl]phenolate?
4-[(1E,6E)-7-(4-oxidophenyl)-3,5-dioxohepta-1,6-dienyl]phenolate has a molecular weight of 306.32 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,6E)-7-(4-oxidophenyl)-3,5-dioxohepta-1,6-dienyl]phenolate is sourced from PubChem (CID 145222836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).