methyl (2S)-2-(4-methylphenyl)-5-oxo-3-phenylfuran-2-carboxylate

C19H16O4 — CID 135063303

IUPACmethyl (2S)-2-(4-methylphenyl)-5-oxo-3-phenylfuran-2-carboxylate
SMILESCOC(=O)[C@@]1(c2ccc(C)cc2)OC(=O)C=C1c1ccccc1
InChIInChI=1S/C19H16O4/c1-13-8-10-15(11-9-13)19(18(21)22-2)16(12-17(20)23-19)14-6-4-3-5-7-14/h3-12H,1-2H3/t19-/m0/s1
InChIKeyBAHDFZKSWDUSCQ-IBGZPJMESA-N
MW308.33 g/mol
LogP3.00
Rot. Bonds3

About methyl (2S)-2-(4-methylphenyl)-5-oxo-3-phenylfuran-2-carboxylate

methyl (2S)-2-(4-methylphenyl)-5-oxo-3-phenylfuran-2-carboxylate (PubChem CID 135063303) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is methyl (2S)-2-(4-methylphenyl)-5-oxo-3-phenylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-methylphenyl)-5-oxo-3-phenylfuran-2-carboxylate
PubChem CID135063303
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Namemethyl (2S)-2-(4-methylphenyl)-5-oxo-3-phenylfuran-2-carboxylate
SMILESCOC(=O)[C@@]1(c2ccc(C)cc2)OC(=O)C=C1c1ccccc1
InChIInChI=1S/C19H16O4/c1-13-8-10-15(11-9-13)19(18(21)22-2)16(12-17(20)23-19)14-6-4-3-5-7-14/h3-12H,1-2H3/t19-/m0/s1
InChIKeyBAHDFZKSWDUSCQ-IBGZPJMESA-N
XLogP3.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-(4-fluorophenyl)-5-oxo-3-phenylfuran-2-carboxylate
CID 135000056
methyl 2-(2-methylpropanoyl)-5-oxo-3-phenylfuran-2-carboxylate
CID 135032131
dimethyl 2-(4-methylphenyl)cycloprop-2-ene-1,1-dicarboxylate
CID 102465402
methyl 3-(4-phenylphenyl)oxetane-3-carboxylate
CID 116873513
dimethyl 4-methoxy-5-oxo-2-phenylfuran-2,3-dicarboxylate
CID 10662400
2-hydroxy-2-(4-methylphenyl)-5-phenylfuran-3-one
CID 135029124
4-hydroxy-2-(4-methylphenyl)-2-phenyl-3H-pyran-6-one
CID 70113074
methyl (2S)-6-oxo-4-phenyl-2-[(E)-2-phenylethenyl]-3H-pyran-2-carboxylate
CID 138979264
tetramethyl 2,5-dimethyl-3,6-diphenylcyclohexa-2,5-diene-1,1,4,4-tetracarboxylate
CID 101226398
methyl (1S)-1-(4-methylphenyl)-2-oxocyclopentane-1-carboxylate
CID 164684981
ethyl 3-(4-chlorophenyl)-5-oxo-2-[(E)-2-phenylethenyl]furan-2-carboxylate
CID 102442578
methyl (2S,3R)-3-chloro-6-oxo-4-phenyl-2-(2-phenylethynyl)-3H-pyran-2-carboxylate
CID 138978417

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-methylphenyl)-5-oxo-3-phenylfuran-2-carboxylate?
The IUPAC name of methyl (2S)-2-(4-methylphenyl)-5-oxo-3-phenylfuran-2-carboxylate (CID 135063303) is methyl (2S)-2-(4-methylphenyl)-5-oxo-3-phenylfuran-2-carboxylate.
What is the SMILES notation for methyl (2S)-2-(4-methylphenyl)-5-oxo-3-phenylfuran-2-carboxylate?
The canonical SMILES for methyl (2S)-2-(4-methylphenyl)-5-oxo-3-phenylfuran-2-carboxylate is COC(=O)[C@@]1(c2ccc(C)cc2)OC(=O)C=C1c1ccccc1.
What is the InChIKey of methyl (2S)-2-(4-methylphenyl)-5-oxo-3-phenylfuran-2-carboxylate?
The InChIKey is BAHDFZKSWDUSCQ-IBGZPJMESA-N. The full InChI is InChI=1S/C19H16O4/c1-13-8-10-15(11-9-13)19(18(21)22-2)16(12-17(20)23-19)14-6-4-3-5-7-14/h3-12H,1-2H3/t19-/m0/s1.
What are the key properties of methyl (2S)-2-(4-methylphenyl)-5-oxo-3-phenylfuran-2-carboxylate?
methyl (2S)-2-(4-methylphenyl)-5-oxo-3-phenylfuran-2-carboxylate has a molecular weight of 308.33 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-methylphenyl)-5-oxo-3-phenylfuran-2-carboxylate is sourced from PubChem (CID 135063303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).