prop-2-ynyl 2-(3-oxo-6-prop-2-ynoxyxanthen-9-yl)benzoate

C26H16O5 — CID 90395463

IUPACprop-2-ynyl 2-(3-oxo-6-prop-2-ynoxyxanthen-9-yl)benzoate
SMILESC#CCOC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(OCC#C)ccc12
InChIInChI=1S/C26H16O5/c1-3-13-29-18-10-12-22-24(16-18)31-23-15-17(27)9-11-21(23)25(22)19-7-5-6-8-20(19)26(28)30-14-4-2/h1-2,5-12,15-16H,13-14H2
InChIKeyOUVFDDMGNBHFJW-UHFFFAOYSA-N
MW408.41 g/mol
LogP4.37
Rot. Bonds5

About prop-2-ynyl 2-(3-oxo-6-prop-2-ynoxyxanthen-9-yl)benzoate

prop-2-ynyl 2-(3-oxo-6-prop-2-ynoxyxanthen-9-yl)benzoate (PubChem CID 90395463) has the molecular formula C26H16O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is prop-2-ynyl 2-(3-oxo-6-prop-2-ynoxyxanthen-9-yl)benzoate.

Molecular Properties

Compound Nameprop-2-ynyl 2-(3-oxo-6-prop-2-ynoxyxanthen-9-yl)benzoate
PubChem CID90395463
Molecular FormulaC26H16O5
Molecular Weight408.41 g/mol
Exact Mass408.10
IUPAC Nameprop-2-ynyl 2-(3-oxo-6-prop-2-ynoxyxanthen-9-yl)benzoate
SMILESC#CCOC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(OCC#C)ccc12
InChIInChI=1S/C26H16O5/c1-3-13-29-18-10-12-22-24(16-18)31-23-15-17(27)9-11-21(23)25(22)19-7-5-6-8-20(19)26(28)30-14-4-2/h1-2,5-12,15-16H,13-14H2
InChIKeyOUVFDDMGNBHFJW-UHFFFAOYSA-N
XLogP4.37
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoroethyl 2-[3-(2-fluoroethoxy)-6-oxoxanthen-9-yl]benzoate
CID 162533133
octadec-9-enyl 2-[3-[(Z)-octadec-9-enoxy]-6-oxoxanthen-9-yl]benzoate
CID 174933699
2-methylpropyl 2-[3-[4-(methylamino)-4-oxobutoxy]-6-oxoxanthen-9-yl]benzoate
CID 144807131
2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoic acid
CID 11640420
[2-(3-butoxy-6-oxoxanthen-9-yl)phenyl] butyl carbonate
CID 102032483
[(Z)-octadec-9-enyl] 2-(3-octadecan-9-yloxy-6-oxoxanthen-9-yl)benzoate
CID 175108570
2-(3-tert-butyl-6-oxoxanthen-9-yl)benzoic acid
CID 135251123
[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 59392436
2-[3-oxo-6-(12-sulfanyldodecanoyloxy)xanthen-9-yl]benzoic acid
CID 153297188
2-(3-methoxy-6-oxoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid
CID 89165092
cesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 162459831
ethyl 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 2907692

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-(3-oxo-6-prop-2-ynoxyxanthen-9-yl)benzoate?
The IUPAC name of prop-2-ynyl 2-(3-oxo-6-prop-2-ynoxyxanthen-9-yl)benzoate (CID 90395463) is prop-2-ynyl 2-(3-oxo-6-prop-2-ynoxyxanthen-9-yl)benzoate.
What is the SMILES notation for prop-2-ynyl 2-(3-oxo-6-prop-2-ynoxyxanthen-9-yl)benzoate?
The canonical SMILES for prop-2-ynyl 2-(3-oxo-6-prop-2-ynoxyxanthen-9-yl)benzoate is C#CCOC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(OCC#C)ccc12.
What is the InChIKey of prop-2-ynyl 2-(3-oxo-6-prop-2-ynoxyxanthen-9-yl)benzoate?
The InChIKey is OUVFDDMGNBHFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16O5/c1-3-13-29-18-10-12-22-24(16-18)31-23-15-17(27)9-11-21(23)25(22)19-7-5-6-8-20(19)26(28)30-14-4-2/h1-2,5-12,15-16H,13-14H2.
What are the key properties of prop-2-ynyl 2-(3-oxo-6-prop-2-ynoxyxanthen-9-yl)benzoate?
prop-2-ynyl 2-(3-oxo-6-prop-2-ynoxyxanthen-9-yl)benzoate has a molecular weight of 408.41 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-(3-oxo-6-prop-2-ynoxyxanthen-9-yl)benzoate is sourced from PubChem (CID 90395463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).