ethyl (2R,3R,4S)-4-(furan-3-yl)-2-hydroxy-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate

C21H15F3O7 — CID 122370105

IUPACethyl (2R,3R,4S)-4-(furan-3-yl)-2-hydroxy-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccoc2)C2=C(O[C@@]1(O)C(F)(F)F)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H15F3O7/c1-2-30-19(27)15-13(10-7-8-29-9-10)14-16(25)11-5-3-4-6-12(11)17(26)18(14)31-20(15,28)21(22,23)24/h3-9,13,15,28H,2H2,1H3/t13-,15-,20+/m0/s1
InChIKeyRHUCHXMLKDPPPV-ZQGRQUNCSA-N
MW436.34 g/mol
LogP3.16
Rot. Bonds3

About ethyl (2R,3R,4S)-4-(furan-3-yl)-2-hydroxy-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate

ethyl (2R,3R,4S)-4-(furan-3-yl)-2-hydroxy-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate (PubChem CID 122370105) has the molecular formula C21H15F3O7 and a molecular weight of 436.34 g/mol. Its IUPAC name is ethyl (2R,3R,4S)-4-(furan-3-yl)-2-hydroxy-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R,4S)-4-(furan-3-yl)-2-hydroxy-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate
PubChem CID122370105
Molecular FormulaC21H15F3O7
Molecular Weight436.34 g/mol
Exact Mass436.08
IUPAC Nameethyl (2R,3R,4S)-4-(furan-3-yl)-2-hydroxy-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccoc2)C2=C(O[C@@]1(O)C(F)(F)F)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H15F3O7/c1-2-30-19(27)15-13(10-7-8-29-9-10)14-16(25)11-5-3-4-6-12(11)17(26)18(14)31-20(15,28)21(22,23)24/h3-9,13,15,28H,2H2,1H3/t13-,15-,20+/m0/s1
InChIKeyRHUCHXMLKDPPPV-ZQGRQUNCSA-N
XLogP3.16
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,3S,4R)-2-hydroxy-4-(3-methoxyphenyl)-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate
CID 122370110
ethyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]chromene-3-carboxylate
CID 71461171
ethyl 4-(3-chlorophenyl)-2-hydroxy-7-methyl-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]pyran-3-carboxylate
CID 102453025
diethyl (2R,3S,5R,6R)-2,6-dihydroxy-2,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate
CID 124833306
ethyl (4S)-2-methyl-5-oxo-4-phenyl-3,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 6925639
ethyl (4R,5R,6S)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7065854
ethyl 4-(4-methoxyphenyl)-5,10-dioxo-2-(trifluoromethyl)-4H-benzo[g]chromene-3-carboxylate
CID 71746885
ethyl (4S,5R,6S)-6-hydroxy-1-methyl-4-phenyl-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 25444869
ethyl 1-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]piperidine-4-carboxylate
CID 59493152
ethyl (5S,6R,7S)-5-hydroxy-7-phenyl-5-(trifluoromethyl)-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135721624
ethyl (4S,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227818
ethyl (4R,5S,6S)-4-(4-fluorophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227920

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R,4S)-4-(furan-3-yl)-2-hydroxy-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate?
The IUPAC name of ethyl (2R,3R,4S)-4-(furan-3-yl)-2-hydroxy-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate (CID 122370105) is ethyl (2R,3R,4S)-4-(furan-3-yl)-2-hydroxy-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate.
What is the SMILES notation for ethyl (2R,3R,4S)-4-(furan-3-yl)-2-hydroxy-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate?
The canonical SMILES for ethyl (2R,3R,4S)-4-(furan-3-yl)-2-hydroxy-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccoc2)C2=C(O[C@@]1(O)C(F)(F)F)C(=O)c1ccccc1C2=O.
What is the InChIKey of ethyl (2R,3R,4S)-4-(furan-3-yl)-2-hydroxy-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate?
The InChIKey is RHUCHXMLKDPPPV-ZQGRQUNCSA-N. The full InChI is InChI=1S/C21H15F3O7/c1-2-30-19(27)15-13(10-7-8-29-9-10)14-16(25)11-5-3-4-6-12(11)17(26)18(14)31-20(15,28)21(22,23)24/h3-9,13,15,28H,2H2,1H3/t13-,15-,20+/m0/s1.
What are the key properties of ethyl (2R,3R,4S)-4-(furan-3-yl)-2-hydroxy-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate?
ethyl (2R,3R,4S)-4-(furan-3-yl)-2-hydroxy-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate has a molecular weight of 436.34 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R,4S)-4-(furan-3-yl)-2-hydroxy-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate is sourced from PubChem (CID 122370105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).