methyl (2S)-6-oxo-4-phenyl-2-[(E)-2-phenylethenyl]-3H-pyran-2-carboxylate

C21H18O4 — CID 138979264

IUPACmethyl (2S)-6-oxo-4-phenyl-2-[(E)-2-phenylethenyl]-3H-pyran-2-carboxylate
SMILESCOC(=O)[C@@]1(/C=C/c2ccccc2)CC(c2ccccc2)=CC(=O)O1
InChIInChI=1S/C21H18O4/c1-24-20(23)21(13-12-16-8-4-2-5-9-16)15-18(14-19(22)25-21)17-10-6-3-7-11-17/h2-14H,15H2,1H3/b13-12+/t21-/m1/s1
InChIKeyJLVSUXAMVPMIEZ-JNCYCUAHSA-N
MW334.37 g/mol
LogP3.64
Rot. Bonds4

About methyl (2S)-6-oxo-4-phenyl-2-[(E)-2-phenylethenyl]-3H-pyran-2-carboxylate

methyl (2S)-6-oxo-4-phenyl-2-[(E)-2-phenylethenyl]-3H-pyran-2-carboxylate (PubChem CID 138979264) has the molecular formula C21H18O4 and a molecular weight of 334.37 g/mol. Its IUPAC name is methyl (2S)-6-oxo-4-phenyl-2-[(E)-2-phenylethenyl]-3H-pyran-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-6-oxo-4-phenyl-2-[(E)-2-phenylethenyl]-3H-pyran-2-carboxylate
PubChem CID138979264
Molecular FormulaC21H18O4
Molecular Weight334.37 g/mol
Exact Mass334.12
IUPAC Namemethyl (2S)-6-oxo-4-phenyl-2-[(E)-2-phenylethenyl]-3H-pyran-2-carboxylate
SMILESCOC(=O)[C@@]1(/C=C/c2ccccc2)CC(c2ccccc2)=CC(=O)O1
InChIInChI=1S/C21H18O4/c1-24-20(23)21(13-12-16-8-4-2-5-9-16)15-18(14-19(22)25-21)17-10-6-3-7-11-17/h2-14H,15H2,1H3/b13-12+/t21-/m1/s1
InChIKeyJLVSUXAMVPMIEZ-JNCYCUAHSA-N
XLogP3.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cis-methyl (1R,2R)-2-phenyl-1-(2-phenylethenyl)cyclopropane-1-carboxylate
CID 123994231
ethyl 3-(4-chlorophenyl)-5-oxo-2-[(E)-2-phenylethenyl]furan-2-carboxylate
CID 102442578
methyl (2R,3R)-3-(4-methoxyphenyl)-2-[(E)-2-phenylethenyl]oxirane-2-carboxylate
CID 15503779
methyl 2-(2-methylpropanoyl)-5-oxo-3-phenylfuran-2-carboxylate
CID 135032131
methyl (2S)-2-(4-methylphenyl)-5-oxo-3-phenylfuran-2-carboxylate
CID 135063303
(5R)-4,4-dimethyl-9-phenyl-2,6-dioxaspiro[4.5]dec-8-ene-1,7-dione
CID 162418224
dimethyl 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
CID 175230851
methyl (2S)-2-(4-fluorophenyl)-5-oxo-3-phenylfuran-2-carboxylate
CID 135000056
methyl (1R,1aR,6bR)-1-[(E)-2-phenylethenyl]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carboxylate
CID 10708763
dimethyl 2,4-diphenylcyclopent-3-ene-1,1-dicarboxylate
CID 71745981
dimethyl 5-oxo-4,6-diphenyl-1,3-dihydropentalene-2,2-dicarboxylate
CID 11165142
methyl 3-(4-phenylphenyl)oxetane-3-carboxylate
CID 116873513

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-oxo-4-phenyl-2-[(E)-2-phenylethenyl]-3H-pyran-2-carboxylate?
The IUPAC name of methyl (2S)-6-oxo-4-phenyl-2-[(E)-2-phenylethenyl]-3H-pyran-2-carboxylate (CID 138979264) is methyl (2S)-6-oxo-4-phenyl-2-[(E)-2-phenylethenyl]-3H-pyran-2-carboxylate.
What is the SMILES notation for methyl (2S)-6-oxo-4-phenyl-2-[(E)-2-phenylethenyl]-3H-pyran-2-carboxylate?
The canonical SMILES for methyl (2S)-6-oxo-4-phenyl-2-[(E)-2-phenylethenyl]-3H-pyran-2-carboxylate is COC(=O)[C@@]1(/C=C/c2ccccc2)CC(c2ccccc2)=CC(=O)O1.
What is the InChIKey of methyl (2S)-6-oxo-4-phenyl-2-[(E)-2-phenylethenyl]-3H-pyran-2-carboxylate?
The InChIKey is JLVSUXAMVPMIEZ-JNCYCUAHSA-N. The full InChI is InChI=1S/C21H18O4/c1-24-20(23)21(13-12-16-8-4-2-5-9-16)15-18(14-19(22)25-21)17-10-6-3-7-11-17/h2-14H,15H2,1H3/b13-12+/t21-/m1/s1.
What are the key properties of methyl (2S)-6-oxo-4-phenyl-2-[(E)-2-phenylethenyl]-3H-pyran-2-carboxylate?
methyl (2S)-6-oxo-4-phenyl-2-[(E)-2-phenylethenyl]-3H-pyran-2-carboxylate has a molecular weight of 334.37 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-oxo-4-phenyl-2-[(E)-2-phenylethenyl]-3H-pyran-2-carboxylate is sourced from PubChem (CID 138979264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).