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

C19H13FO5 — CID 97037790

IUPACmethyl (2S,3R)-3-(4-fluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
SMILESCOC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C19H13FO5/c1-23-19(22)17-14(10-6-8-11(20)9-7-10)15-16(25-17)12-4-2-3-5-13(12)24-18(15)21/h2-9,14,17H,1H3/t14-,17+/m1/s1
InChIKeyDYLASHWOMLOUFB-PBHICJAKSA-N
MW340.31 g/mol
LogP3.00
Rot. Bonds2

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

methyl (2S,3R)-3-(4-fluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate (PubChem CID 97037790) has the molecular formula C19H13FO5 and a molecular weight of 340.31 g/mol. Its IUPAC name is methyl (2S,3R)-3-(4-fluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-(4-fluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
PubChem CID97037790
Molecular FormulaC19H13FO5
Molecular Weight340.31 g/mol
Exact Mass340.07
IUPAC Namemethyl (2S,3R)-3-(4-fluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
SMILESCOC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C19H13FO5/c1-23-19(22)17-14(10-6-8-11(20)9-7-10)15-16(25-17)12-4-2-3-5-13(12)24-18(15)21/h2-9,14,17H,1H3/t14-,17+/m1/s1
InChIKeyDYLASHWOMLOUFB-PBHICJAKSA-N
XLogP3.00
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 53.00
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 (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
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,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 (3S,4R)-4-(4-fluorophenyl)-5-oxo-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate
CID 45257851
ethyl (2S,3S)-3-(4-hydroxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544841
ethyl 4-oxo-3-(4-propan-2-yloxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 71753896
methyl (2R,3R)-3-[5-(4-methoxycarbonylphenyl)furan-2-yl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544385
ethyl (2R,3S)-3-(3,5-dimethoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544275

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-(4-fluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
The IUPAC name of methyl (2S,3R)-3-(4-fluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate (CID 97037790) is methyl (2S,3R)-3-(4-fluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-3-(4-fluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-3-(4-fluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate is COC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (2S,3R)-3-(4-fluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
The InChIKey is DYLASHWOMLOUFB-PBHICJAKSA-N. The full InChI is InChI=1S/C19H13FO5/c1-23-19(22)17-14(10-6-8-11(20)9-7-10)15-16(25-17)12-4-2-3-5-13(12)24-18(15)21/h2-9,14,17H,1H3/t14-,17+/m1/s1.
What are the key properties of methyl (2S,3R)-3-(4-fluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
methyl (2S,3R)-3-(4-fluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate has a molecular weight of 340.31 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-(4-fluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 97037790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).