2-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-oxoxanthen-9-yl]benzoic acid

C25H18O5 — CID 87693451

IUPAC2-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-oxoxanthen-9-yl]benzoic acid
SMILESC=C(C)C(=C)Oc1ccc2oc3cc(=O)ccc-3c(-c3ccccc3C(=O)O)c2c1
InChIInChI=1S/C25H18O5/c1-14(2)15(3)29-17-9-11-22-21(13-17)24(18-6-4-5-7-19(18)25(27)28)20-10-8-16(26)12-23(20)30-22/h4-13H,1,3H2,2H3,(H,27,28)
InChIKeyYINIFZQIMYRMBS-UHFFFAOYSA-N
MW398.41 g/mol
LogP5.73
Rot. Bonds5

About 2-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-oxoxanthen-9-yl]benzoic acid

2-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-oxoxanthen-9-yl]benzoic acid (PubChem CID 87693451) has the molecular formula C25H18O5 and a molecular weight of 398.41 g/mol. Its IUPAC name is 2-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-oxoxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-oxoxanthen-9-yl]benzoic acid
PubChem CID87693451
Molecular FormulaC25H18O5
Molecular Weight398.41 g/mol
Exact Mass398.12
IUPAC Name2-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-oxoxanthen-9-yl]benzoic acid
SMILESC=C(C)C(=C)Oc1ccc2oc3cc(=O)ccc-3c(-c3ccccc3C(=O)O)c2c1
InChIInChI=1S/C25H18O5/c1-14(2)15(3)29-17-9-11-22-21(13-17)24(18-6-4-5-7-19(18)25(27)28)20-10-8-16(26)12-23(20)30-22/h4-13H,1,3H2,2H3,(H,27,28)
InChIKeyYINIFZQIMYRMBS-UHFFFAOYSA-N
XLogP5.73
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.41
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoic acid
CID 11640420
2-(3-tert-butyl-6-oxoxanthen-9-yl)benzoic acid
CID 135251123
2-[3-oxo-6-(12-sulfanyldodecanoyloxy)xanthen-9-yl]benzoic acid
CID 153297188
(6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;ethane
CID 159203570
5-acetyl-2-(3-oxoxanthen-9-yl)benzoic acid;ethane;methanol
CID 145053432
2-[3-(4-cyanophenyl)-6-oxoxanthen-9-yl]benzoic acid
CID 71490024
cesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 162459831
2-(3-methoxy-6-pyrrolidin-1-ium-1-ylidenexanthen-9-yl)benzoic acid
CID 132537744
disodium;iodomethane;2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 134067319
disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate;dihydrate
CID 43833461
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 87668119
2-[2-[(2-boronophenyl)methyl]-8-oxo-3H-chromeno[3,2-f][1,2]benzoxazol-5-yl]benzoic acid
CID 143077657

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-oxoxanthen-9-yl]benzoic acid?
The IUPAC name of 2-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-oxoxanthen-9-yl]benzoic acid (CID 87693451) is 2-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-oxoxanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-oxoxanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-oxoxanthen-9-yl]benzoic acid is C=C(C)C(=C)Oc1ccc2oc3cc(=O)ccc-3c(-c3ccccc3C(=O)O)c2c1.
What is the InChIKey of 2-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-oxoxanthen-9-yl]benzoic acid?
The InChIKey is YINIFZQIMYRMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18O5/c1-14(2)15(3)29-17-9-11-22-21(13-17)24(18-6-4-5-7-19(18)25(27)28)20-10-8-16(26)12-23(20)30-22/h4-13H,1,3H2,2H3,(H,27,28).
What are the key properties of 2-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-oxoxanthen-9-yl]benzoic acid?
2-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-oxoxanthen-9-yl]benzoic acid has a molecular weight of 398.41 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-oxoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 87693451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).