methyl (2R,3S)-3-(3,4-difluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate

C19H12F2O5 — CID 97037853

IUPACmethyl (2R,3S)-3-(3,4-difluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
SMILESCOC(=O)[C@@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C19H12F2O5/c1-24-19(23)17-14(9-6-7-11(20)12(21)8-9)15-16(26-17)10-4-2-3-5-13(10)25-18(15)22/h2-8,14,17H,1H3/t14-,17+/m0/s1
InChIKeyHEVVTCYNAALIAY-WMLDXEAASA-N
MW358.30 g/mol
LogP3.14
Rot. Bonds2

About methyl (2R,3S)-3-(3,4-difluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate

methyl (2R,3S)-3-(3,4-difluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate (PubChem CID 97037853) has the molecular formula C19H12F2O5 and a molecular weight of 358.30 g/mol. Its IUPAC name is methyl (2R,3S)-3-(3,4-difluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-(3,4-difluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
PubChem CID97037853
Molecular FormulaC19H12F2O5
Molecular Weight358.30 g/mol
Exact Mass358.07
IUPAC Namemethyl (2R,3S)-3-(3,4-difluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
SMILESCOC(=O)[C@@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C19H12F2O5/c1-24-19(23)17-14(9-6-7-11(20)12(21)8-9)15-16(26-17)10-4-2-3-5-13(10)25-18(15)22/h2-8,14,17H,1H3/t14-,17+/m0/s1
InChIKeyHEVVTCYNAALIAY-WMLDXEAASA-N
XLogP3.14
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 53.14
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
methyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97037809
methyl 3-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 91972956
methyl 3-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 91972961
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
methyl (2R,3R)-3-[4-(2-methoxy-2-oxoethoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97045972
ethyl (2S,3S)-3-(4-hydroxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544841
ethyl 3-(3,5-dimethoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 71753713
ethyl (2R,3S)-3-(3,5-dimethoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544275
dimethyl 5-[5-[(2S,3R)-2-methoxycarbonyl-4-oxo-2,3-dihydrofuro[3,2-c]chromen-3-yl]furan-2-yl]benzene-1,3-dicarboxylate
CID 96544306
ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 71754351

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-(3,4-difluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
The IUPAC name of methyl (2R,3S)-3-(3,4-difluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate (CID 97037853) is methyl (2R,3S)-3-(3,4-difluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-(3,4-difluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-(3,4-difluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate is COC(=O)[C@@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(F)c(F)c1.
What is the InChIKey of methyl (2R,3S)-3-(3,4-difluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
The InChIKey is HEVVTCYNAALIAY-WMLDXEAASA-N. The full InChI is InChI=1S/C19H12F2O5/c1-24-19(23)17-14(9-6-7-11(20)12(21)8-9)15-16(26-17)10-4-2-3-5-13(10)25-18(15)22/h2-8,14,17H,1H3/t14-,17+/m0/s1.
What are the key properties of methyl (2R,3S)-3-(3,4-difluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
methyl (2R,3S)-3-(3,4-difluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate has a molecular weight of 358.30 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-(3,4-difluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 97037853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).