methyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate

C20H15FO6 — CID 134944898

IUPACmethyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate
SMILESCOC(=O)C1(O)CC(c2ccc(F)cc2)c2c(c3ccccc3oc2=O)O1
InChIInChI=1S/C20H15FO6/c1-25-19(23)20(24)10-14(11-6-8-12(21)9-7-11)16-17(27-20)13-4-2-3-5-15(13)26-18(16)22/h2-9,14,24H,10H2,1H3
InChIKeyNHXIJNUVUICVJX-UHFFFAOYSA-N
MW370.33 g/mol
LogP2.71
Rot. Bonds2

About methyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate

methyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate (PubChem CID 134944898) has the molecular formula C20H15FO6 and a molecular weight of 370.33 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate
PubChem CID134944898
Molecular FormulaC20H15FO6
Molecular Weight370.33 g/mol
Exact Mass370.09
IUPAC Namemethyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate
SMILESCOC(=O)C1(O)CC(c2ccc(F)cc2)c2c(c3ccccc3oc2=O)O1
InChIInChI=1S/C20H15FO6/c1-25-19(23)20(24)10-14(11-6-8-12(21)9-7-11)16-17(27-20)13-4-2-3-5-15(13)26-18(16)22/h2-9,14,24H,10H2,1H3
InChIKeyNHXIJNUVUICVJX-UHFFFAOYSA-N
XLogP2.71
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (4R)-2-hydroxy-4-(4-nitrophenyl)-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate
CID 46914997
methyl (4S)-4-(furan-2-yl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate
CID 46914999
methyl (2R,4R)-9-chloro-2-hydroxy-5-oxo-4-phenyl-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate
CID 11784013
methyl (2S,3R)-3-(4-fluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97037790
methyl (3S,4R)-4-(4-fluorophenyl)-5-oxo-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate
CID 45257851
methyl (2S,4R)-2-hydroxy-4-phenyl-3,4-dihydrobenzo[h]chromene-2-carboxylate
CID 56931553
2-hydroxy-4-(2-methoxyphenyl)-2-methyl-3,4-dihydropyrano[3,2-c]chromen-5-one
CID 71498651
ethyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]chromene-3-carboxylate
CID 71461171
methyl (2R,3R)-4-oxo-2-phenyl-2,3-dihydrofuro[3,2-c]chromene-3-carboxylate
CID 10782063
ethyl (4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
CID 985619
methyl (2R,3S)-3-(3,4-difluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97037853
2-(4-fluorophenyl)-4-(4-methoxyphenyl)-4H-pyrano[3,2-c]chromen-5-one
CID 10938218

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate?
The IUPAC name of methyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate (CID 134944898) is methyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for methyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate?
The canonical SMILES for methyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate is COC(=O)C1(O)CC(c2ccc(F)cc2)c2c(c3ccccc3oc2=O)O1.
What is the InChIKey of methyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate?
The InChIKey is NHXIJNUVUICVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FO6/c1-25-19(23)20(24)10-14(11-6-8-12(21)9-7-11)16-17(27-20)13-4-2-3-5-15(13)26-18(16)22/h2-9,14,24H,10H2,1H3.
What are the key properties of methyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate?
methyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate has a molecular weight of 370.33 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 134944898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).