methyl (3S,4R)-4-(4-fluorophenyl)-5-oxo-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate

C20H15FO5 — CID 45257851

IUPACmethyl (3S,4R)-4-(4-fluorophenyl)-5-oxo-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate
SMILESCOC(=O)[C@@H]1COc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C20H15FO5/c1-24-19(22)14-10-25-18-13-4-2-3-5-15(13)26-20(23)17(18)16(14)11-6-8-12(21)9-7-11/h2-9,14,16H,10H2,1H3/t14-,16+/m1/s1
InChIKeyGPIMFJQFLCYWGJ-ZBFHGGJFSA-N
MW354.33 g/mol
LogP3.25
Rot. Bonds2

About methyl (3S,4R)-4-(4-fluorophenyl)-5-oxo-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate

methyl (3S,4R)-4-(4-fluorophenyl)-5-oxo-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate (PubChem CID 45257851) has the molecular formula C20H15FO5 and a molecular weight of 354.33 g/mol. Its IUPAC name is methyl (3S,4R)-4-(4-fluorophenyl)-5-oxo-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-4-(4-fluorophenyl)-5-oxo-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate
PubChem CID45257851
Molecular FormulaC20H15FO5
Molecular Weight354.33 g/mol
Exact Mass354.09
IUPAC Namemethyl (3S,4R)-4-(4-fluorophenyl)-5-oxo-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate
SMILESCOC(=O)[C@@H]1COc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C20H15FO5/c1-24-19(22)14-10-25-18-13-4-2-3-5-15(13)26-20(23)17(18)16(14)11-6-8-12(21)9-7-11/h2-9,14,16H,10H2,1H3/t14-,16+/m1/s1
InChIKeyGPIMFJQFLCYWGJ-ZBFHGGJFSA-N
XLogP3.25
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3R)-3-(4-fluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97037790
ethyl (3S,4R)-5-oxo-4-phenyl-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate
CID 45257855
butyl (3S,4R)-5-oxo-4-phenyl-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate
CID 45257856
methyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate
CID 134944898
methyl (2R,3S)-3-(3,4-difluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97037853
methyl 3-(4-cyanophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 91972986
methyl (2R,3R)-3-(4-cyanophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97037847
ethyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]chromene-3-carboxylate
CID 71461171
methyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97037809
methyl 3-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 91972961
methyl (2R,3R)-3-[4-(2-methoxy-2-oxoethoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97045972
methyl (2R,3R)-4-oxo-2-phenyl-2,3-dihydrofuro[3,2-c]chromene-3-carboxylate
CID 10782063

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-(4-fluorophenyl)-5-oxo-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate?
The IUPAC name of methyl (3S,4R)-4-(4-fluorophenyl)-5-oxo-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate (CID 45257851) is methyl (3S,4R)-4-(4-fluorophenyl)-5-oxo-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-4-(4-fluorophenyl)-5-oxo-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-4-(4-fluorophenyl)-5-oxo-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate is COC(=O)[C@@H]1COc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (3S,4R)-4-(4-fluorophenyl)-5-oxo-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate?
The InChIKey is GPIMFJQFLCYWGJ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H15FO5/c1-24-19(22)14-10-25-18-13-4-2-3-5-15(13)26-20(23)17(18)16(14)11-6-8-12(21)9-7-11/h2-9,14,16H,10H2,1H3/t14-,16+/m1/s1.
What are the key properties of methyl (3S,4R)-4-(4-fluorophenyl)-5-oxo-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate?
methyl (3S,4R)-4-(4-fluorophenyl)-5-oxo-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate has a molecular weight of 354.33 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-4-(4-fluorophenyl)-5-oxo-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate is sourced from PubChem (CID 45257851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).