2-fluoroethyl 2-[3-(2-fluoroethoxy)-6-oxoxanthen-9-yl]benzoate

C24H18F2O5 — CID 162533133

IUPAC2-fluoroethyl 2-[3-(2-fluoroethoxy)-6-oxoxanthen-9-yl]benzoate
SMILESO=C(OCCF)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(OCCF)ccc12
InChIInChI=1S/C24H18F2O5/c25-9-11-29-16-6-8-20-22(14-16)31-21-13-15(27)5-7-19(21)23(20)17-3-1-2-4-18(17)24(28)30-12-10-26/h1-8,13-14H,9-12H2
InChIKeyGOARYGHBLOHSIE-UHFFFAOYSA-N
MW424.40 g/mol
LogP5.04
Rot. Bonds7

About 2-fluoroethyl 2-[3-(2-fluoroethoxy)-6-oxoxanthen-9-yl]benzoate

2-fluoroethyl 2-[3-(2-fluoroethoxy)-6-oxoxanthen-9-yl]benzoate (PubChem CID 162533133) has the molecular formula C24H18F2O5 and a molecular weight of 424.40 g/mol. Its IUPAC name is 2-fluoroethyl 2-[3-(2-fluoroethoxy)-6-oxoxanthen-9-yl]benzoate.

Molecular Properties

Compound Name2-fluoroethyl 2-[3-(2-fluoroethoxy)-6-oxoxanthen-9-yl]benzoate
PubChem CID162533133
Molecular FormulaC24H18F2O5
Molecular Weight424.40 g/mol
Exact Mass424.11
IUPAC Name2-fluoroethyl 2-[3-(2-fluoroethoxy)-6-oxoxanthen-9-yl]benzoate
SMILESO=C(OCCF)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(OCCF)ccc12
InChIInChI=1S/C24H18F2O5/c25-9-11-29-16-6-8-20-22(14-16)31-21-13-15(27)5-7-19(21)23(20)17-3-1-2-4-18(17)24(28)30-12-10-26/h1-8,13-14H,9-12H2
InChIKeyGOARYGHBLOHSIE-UHFFFAOYSA-N
XLogP5.04
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.40
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-ynyl 2-(3-oxo-6-prop-2-ynoxyxanthen-9-yl)benzoate
CID 90395463
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-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-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoic acid
CID 11640420
octadecyl 2-(2-chloro-3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 102072766
2-[3-oxo-6-(12-sulfanyldodecanoyloxy)xanthen-9-yl]benzoic acid
CID 153297188
6-(6-aminohexoxy)-9-(2-methylbenzoyl)xanthen-3-one
CID 156565290
[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 59392436
[12-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]oxy]-12-oxododecyl] 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 101465323
[6-(diethylamino)-9-[2-[2-(2-(18F)fluoroethoxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 71450288

Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl 2-[3-(2-fluoroethoxy)-6-oxoxanthen-9-yl]benzoate?
The IUPAC name of 2-fluoroethyl 2-[3-(2-fluoroethoxy)-6-oxoxanthen-9-yl]benzoate (CID 162533133) is 2-fluoroethyl 2-[3-(2-fluoroethoxy)-6-oxoxanthen-9-yl]benzoate.
What is the SMILES notation for 2-fluoroethyl 2-[3-(2-fluoroethoxy)-6-oxoxanthen-9-yl]benzoate?
The canonical SMILES for 2-fluoroethyl 2-[3-(2-fluoroethoxy)-6-oxoxanthen-9-yl]benzoate is O=C(OCCF)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(OCCF)ccc12.
What is the InChIKey of 2-fluoroethyl 2-[3-(2-fluoroethoxy)-6-oxoxanthen-9-yl]benzoate?
The InChIKey is GOARYGHBLOHSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2O5/c25-9-11-29-16-6-8-20-22(14-16)31-21-13-15(27)5-7-19(21)23(20)17-3-1-2-4-18(17)24(28)30-12-10-26/h1-8,13-14H,9-12H2.
What are the key properties of 2-fluoroethyl 2-[3-(2-fluoroethoxy)-6-oxoxanthen-9-yl]benzoate?
2-fluoroethyl 2-[3-(2-fluoroethoxy)-6-oxoxanthen-9-yl]benzoate has a molecular weight of 424.40 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl 2-[3-(2-fluoroethoxy)-6-oxoxanthen-9-yl]benzoate is sourced from PubChem (CID 162533133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).