ethyl (2R,5S)-4-(4-bromophenyl)-5-methyl-6-oxo-5-phenyl-2H-pyran-2-carboxylate

C21H19BrO4 — CID 71663996

IUPACethyl (2R,5S)-4-(4-bromophenyl)-5-methyl-6-oxo-5-phenyl-2H-pyran-2-carboxylate
SMILESCCOC(=O)[C@H]1C=C(c2ccc(Br)cc2)[C@](C)(c2ccccc2)C(=O)O1
InChIInChI=1S/C21H19BrO4/c1-3-25-19(23)18-13-17(14-9-11-16(22)12-10-14)21(2,20(24)26-18)15-7-5-4-6-8-15/h4-13,18H,3H2,1-2H3/t18-,21+/m1/s1
InChIKeySVJOFOOIUZKZKF-NQIIRXRSSA-N
MW415.28 g/mol
LogP4.28
Rot. Bonds4

About ethyl (2R,5S)-4-(4-bromophenyl)-5-methyl-6-oxo-5-phenyl-2H-pyran-2-carboxylate

ethyl (2R,5S)-4-(4-bromophenyl)-5-methyl-6-oxo-5-phenyl-2H-pyran-2-carboxylate (PubChem CID 71663996) has the molecular formula C21H19BrO4 and a molecular weight of 415.28 g/mol. Its IUPAC name is ethyl (2R,5S)-4-(4-bromophenyl)-5-methyl-6-oxo-5-phenyl-2H-pyran-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,5S)-4-(4-bromophenyl)-5-methyl-6-oxo-5-phenyl-2H-pyran-2-carboxylate
PubChem CID71663996
Molecular FormulaC21H19BrO4
Molecular Weight415.28 g/mol
Exact Mass414.05
IUPAC Nameethyl (2R,5S)-4-(4-bromophenyl)-5-methyl-6-oxo-5-phenyl-2H-pyran-2-carboxylate
SMILESCCOC(=O)[C@H]1C=C(c2ccc(Br)cc2)[C@](C)(c2ccccc2)C(=O)O1
InChIInChI=1S/C21H19BrO4/c1-3-25-19(23)18-13-17(14-9-11-16(22)12-10-14)21(2,20(24)26-18)15-7-5-4-6-8-15/h4-13,18H,3H2,1-2H3/t18-,21+/m1/s1
InChIKeySVJOFOOIUZKZKF-NQIIRXRSSA-N
XLogP4.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R,4S)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-phenyl-4H-pyran-4-carboxylate
CID 102390558
ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate
CID 90209349
ethyl 6-bromo-2-oxo-1-phenyl-1-(4-phenylbenzoyl)-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 3604957
ethyl (4S,5S)-4-(4-bromophenyl)-6-oxo-2-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 1489534
cis-ethyl (1R,2S)-2-acetyl-2-phenylcyclopropane-1-carboxylate
CID 90361588
ethyl (3S,4S)-4-[(1S)-2-(4-bromophenyl)-2-oxo-1-phenylethyl]-5,5-dimethyl-2-oxooxolane-3-carboxylate
CID 51506589
ethyl 4-(4-bromophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate
CID 67991837
ethyl (4S,5R)-4-(4-bromophenyl)-5-methyl-5-(4-methylphenyl)-6-oxo-4H-pyran-2-carboxylate
CID 71663997
ethyl 2-phenyl-2-propan-2-yloxycyclopropane-1-carboxylate
CID 568159
ethyl 2-methyl-2-phenyl-3-trimethylsilyloxycyclopropane-1-carboxylate
CID 12859642
diethyl (2R,3S)-2-phenyloxirane-2,3-dicarboxylate
CID 132536299
ethyl 3-(4-bromophenyl)-3-hydroxycyclobutane-1-carboxylate
CID 140860812

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,5S)-4-(4-bromophenyl)-5-methyl-6-oxo-5-phenyl-2H-pyran-2-carboxylate?
The IUPAC name of ethyl (2R,5S)-4-(4-bromophenyl)-5-methyl-6-oxo-5-phenyl-2H-pyran-2-carboxylate (CID 71663996) is ethyl (2R,5S)-4-(4-bromophenyl)-5-methyl-6-oxo-5-phenyl-2H-pyran-2-carboxylate.
What is the SMILES notation for ethyl (2R,5S)-4-(4-bromophenyl)-5-methyl-6-oxo-5-phenyl-2H-pyran-2-carboxylate?
The canonical SMILES for ethyl (2R,5S)-4-(4-bromophenyl)-5-methyl-6-oxo-5-phenyl-2H-pyran-2-carboxylate is CCOC(=O)[C@H]1C=C(c2ccc(Br)cc2)[C@](C)(c2ccccc2)C(=O)O1.
What is the InChIKey of ethyl (2R,5S)-4-(4-bromophenyl)-5-methyl-6-oxo-5-phenyl-2H-pyran-2-carboxylate?
The InChIKey is SVJOFOOIUZKZKF-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H19BrO4/c1-3-25-19(23)18-13-17(14-9-11-16(22)12-10-14)21(2,20(24)26-18)15-7-5-4-6-8-15/h4-13,18H,3H2,1-2H3/t18-,21+/m1/s1.
What are the key properties of ethyl (2R,5S)-4-(4-bromophenyl)-5-methyl-6-oxo-5-phenyl-2H-pyran-2-carboxylate?
ethyl (2R,5S)-4-(4-bromophenyl)-5-methyl-6-oxo-5-phenyl-2H-pyran-2-carboxylate has a molecular weight of 415.28 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,5S)-4-(4-bromophenyl)-5-methyl-6-oxo-5-phenyl-2H-pyran-2-carboxylate is sourced from PubChem (CID 71663996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).