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

C20H13NO5 — CID 97037847

IUPACmethyl (2R,3R)-3-(4-cyanophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
SMILESCOC(=O)[C@@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(C#N)cc1
InChIInChI=1S/C20H13NO5/c1-24-20(23)18-15(12-8-6-11(10-21)7-9-12)16-17(26-18)13-4-2-3-5-14(13)25-19(16)22/h2-9,15,18H,1H3/t15-,18-/m1/s1
InChIKeyBKGFTIYJADDZJS-CRAIPNDOSA-N
MW347.33 g/mol
LogP2.73
Rot. Bonds2

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

methyl (2R,3R)-3-(4-cyanophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate (PubChem CID 97037847) has the molecular formula C20H13NO5 and a molecular weight of 347.33 g/mol. Its IUPAC name is methyl (2R,3R)-3-(4-cyanophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-(4-cyanophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
PubChem CID97037847
Molecular FormulaC20H13NO5
Molecular Weight347.33 g/mol
Exact Mass347.08
IUPAC Namemethyl (2R,3R)-3-(4-cyanophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
SMILESCOC(=O)[C@@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(C#N)cc1
InChIInChI=1S/C20H13NO5/c1-24-20(23)18-15(12-8-6-11(10-21)7-9-12)16-17(26-18)13-4-2-3-5-14(13)25-19(16)22/h2-9,15,18H,1H3/t15-,18-/m1/s1
InChIKeyBKGFTIYJADDZJS-CRAIPNDOSA-N
XLogP2.73
TPSA89.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2R,3R)-3-(4-cyanophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate with MolForge

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Related Compounds

methyl 3-(4-cyanophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 91972986
methyl (2S,3R)-3-(4-fluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97037790
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-(3,4-difluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97037853
methyl 3-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 91972956
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
ethyl (2S,3S)-3-(4-hydroxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544841
ethyl (2S,3S)-3-[4-(2-methylpropoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97045554
methyl (2R,3R)-3-[5-(4-methoxycarbonylphenyl)furan-2-yl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544385
ethyl 4-oxo-3-(4-propan-2-yloxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 71753896
(2R,3R)-N-(4-methoxyphenyl)-4-oxo-3-phenyl-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
CID 97423987

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-(4-cyanophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
The IUPAC name of methyl (2R,3R)-3-(4-cyanophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate (CID 97037847) is methyl (2R,3R)-3-(4-cyanophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for methyl (2R,3R)-3-(4-cyanophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
The canonical SMILES for methyl (2R,3R)-3-(4-cyanophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate is COC(=O)[C@@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(C#N)cc1.
What is the InChIKey of methyl (2R,3R)-3-(4-cyanophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
The InChIKey is BKGFTIYJADDZJS-CRAIPNDOSA-N. The full InChI is InChI=1S/C20H13NO5/c1-24-20(23)18-15(12-8-6-11(10-21)7-9-12)16-17(26-18)13-4-2-3-5-14(13)25-19(16)22/h2-9,15,18H,1H3/t15-,18-/m1/s1.
What are the key properties of methyl (2R,3R)-3-(4-cyanophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
methyl (2R,3R)-3-(4-cyanophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate has a molecular weight of 347.33 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-(4-cyanophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 97037847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).