(2E,3Z)-2-ethylidene-3-(3-hydroxy-6-oxoxanthen-9-yl)hexa-3,5-dienoic acid

C21H16O5 — CID 134533555

IUPAC(2E,3Z)-2-ethylidene-3-(3-hydroxy-6-oxoxanthen-9-yl)hexa-3,5-dienoic acid
SMILESC=C/C=C(C(=C/C)\C(=O)O)/c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C21H16O5/c1-3-5-15(14(4-2)21(24)25)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20/h3-11,22H,1H2,2H3,(H,24,25)/b14-4+,15-5+
InChIKeyJRZLKUZEGAZXPR-VHUAAIQRSA-N
MW348.35 g/mol
LogP4.20
Rot. Bonds4

About (2E,3Z)-2-ethylidene-3-(3-hydroxy-6-oxoxanthen-9-yl)hexa-3,5-dienoic acid

(2E,3Z)-2-ethylidene-3-(3-hydroxy-6-oxoxanthen-9-yl)hexa-3,5-dienoic acid (PubChem CID 134533555) has the molecular formula C21H16O5 and a molecular weight of 348.35 g/mol. Its IUPAC name is (2E,3Z)-2-ethylidene-3-(3-hydroxy-6-oxoxanthen-9-yl)hexa-3,5-dienoic acid.

Molecular Properties

Compound Name(2E,3Z)-2-ethylidene-3-(3-hydroxy-6-oxoxanthen-9-yl)hexa-3,5-dienoic acid
PubChem CID134533555
Molecular FormulaC21H16O5
Molecular Weight348.35 g/mol
Exact Mass348.10
IUPAC Name(2E,3Z)-2-ethylidene-3-(3-hydroxy-6-oxoxanthen-9-yl)hexa-3,5-dienoic acid
SMILESC=C/C=C(C(=C/C)\C(=O)O)/c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C21H16O5/c1-3-5-15(14(4-2)21(24)25)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20/h3-11,22H,1H2,2H3,(H,24,25)/b14-4+,15-5+
InChIKeyJRZLKUZEGAZXPR-VHUAAIQRSA-N
XLogP4.20
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

9-tert-butyl-6-hydroxyxanthen-3-one
CID 59334151
(2E,3Z)-3-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]-2-ethylidenehexa-3,5-dienoic acid
CID 130178917
(Z)-3-(3-hydroxy-6-oxoxanthen-9-yl)prop-2-enoic acid
CID 92523824
6-hydroxy-9-phenylxanthen-3-one
CID 2818392
9-(2-acetyl-4-methylphenyl)-6-hydroxyxanthen-3-one
CID 142916259
ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-6-methylbenzoic acid
CID 167443987
3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58071236
carbon dioxide;6-hydroxy-9-(4-methylphenyl)xanthen-3-one
CID 160590313
9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane
CID 144831515
cesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 162459831
4-(3-hydroxy-6-oxoxanthen-9-yl)-3-(trihydroxymethyl)benzoic acid
CID 20793710
5-hydrazinyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;pentane
CID 143839124

Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-2-ethylidene-3-(3-hydroxy-6-oxoxanthen-9-yl)hexa-3,5-dienoic acid?
The IUPAC name of (2E,3Z)-2-ethylidene-3-(3-hydroxy-6-oxoxanthen-9-yl)hexa-3,5-dienoic acid (CID 134533555) is (2E,3Z)-2-ethylidene-3-(3-hydroxy-6-oxoxanthen-9-yl)hexa-3,5-dienoic acid.
What is the SMILES notation for (2E,3Z)-2-ethylidene-3-(3-hydroxy-6-oxoxanthen-9-yl)hexa-3,5-dienoic acid?
The canonical SMILES for (2E,3Z)-2-ethylidene-3-(3-hydroxy-6-oxoxanthen-9-yl)hexa-3,5-dienoic acid is C=C/C=C(C(=C/C)\C(=O)O)/c1c2ccc(=O)cc-2oc2cc(O)ccc12.
What is the InChIKey of (2E,3Z)-2-ethylidene-3-(3-hydroxy-6-oxoxanthen-9-yl)hexa-3,5-dienoic acid?
The InChIKey is JRZLKUZEGAZXPR-VHUAAIQRSA-N. The full InChI is InChI=1S/C21H16O5/c1-3-5-15(14(4-2)21(24)25)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20/h3-11,22H,1H2,2H3,(H,24,25)/b14-4+,15-5+.
What are the key properties of (2E,3Z)-2-ethylidene-3-(3-hydroxy-6-oxoxanthen-9-yl)hexa-3,5-dienoic acid?
(2E,3Z)-2-ethylidene-3-(3-hydroxy-6-oxoxanthen-9-yl)hexa-3,5-dienoic acid has a molecular weight of 348.35 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-2-ethylidene-3-(3-hydroxy-6-oxoxanthen-9-yl)hexa-3,5-dienoic acid is sourced from PubChem (CID 134533555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).