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

C22H21BrO4 — CID 71663997

IUPACethyl (4S,5R)-4-(4-bromophenyl)-5-methyl-5-(4-methylphenyl)-6-oxo-4H-pyran-2-carboxylate
SMILESCCOC(=O)C1=C[C@@H](c2ccc(Br)cc2)[C@](C)(c2ccc(C)cc2)C(=O)O1
InChIInChI=1S/C22H21BrO4/c1-4-26-20(24)19-13-18(15-7-11-17(23)12-8-15)22(3,21(25)27-19)16-9-5-14(2)6-10-16/h5-13,18H,4H2,1-3H3/t18-,22-/m0/s1
InChIKeyKNLDNHKLTCJIJH-AVRDEDQJSA-N
MW429.31 g/mol
LogP4.80
Rot. Bonds4

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

ethyl (4S,5R)-4-(4-bromophenyl)-5-methyl-5-(4-methylphenyl)-6-oxo-4H-pyran-2-carboxylate (PubChem CID 71663997) has the molecular formula C22H21BrO4 and a molecular weight of 429.31 g/mol. Its IUPAC name is ethyl (4S,5R)-4-(4-bromophenyl)-5-methyl-5-(4-methylphenyl)-6-oxo-4H-pyran-2-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R)-4-(4-bromophenyl)-5-methyl-5-(4-methylphenyl)-6-oxo-4H-pyran-2-carboxylate
PubChem CID71663997
Molecular FormulaC22H21BrO4
Molecular Weight429.31 g/mol
Exact Mass428.06
IUPAC Nameethyl (4S,5R)-4-(4-bromophenyl)-5-methyl-5-(4-methylphenyl)-6-oxo-4H-pyran-2-carboxylate
SMILESCCOC(=O)C1=C[C@@H](c2ccc(Br)cc2)[C@](C)(c2ccc(C)cc2)C(=O)O1
InChIInChI=1S/C22H21BrO4/c1-4-26-20(24)19-13-18(15-7-11-17(23)12-8-15)22(3,21(25)27-19)16-9-5-14(2)6-10-16/h5-13,18H,4H2,1-3H3/t18-,22-/m0/s1
InChIKeyKNLDNHKLTCJIJH-AVRDEDQJSA-N
XLogP4.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R)-4-(4-bromophenyl)-5-methyl-5-(4-methylphenyl)-6-oxo-4H-pyran-2-carboxylate?
The IUPAC name of ethyl (4S,5R)-4-(4-bromophenyl)-5-methyl-5-(4-methylphenyl)-6-oxo-4H-pyran-2-carboxylate (CID 71663997) is ethyl (4S,5R)-4-(4-bromophenyl)-5-methyl-5-(4-methylphenyl)-6-oxo-4H-pyran-2-carboxylate.
What is the SMILES notation for ethyl (4S,5R)-4-(4-bromophenyl)-5-methyl-5-(4-methylphenyl)-6-oxo-4H-pyran-2-carboxylate?
The canonical SMILES for ethyl (4S,5R)-4-(4-bromophenyl)-5-methyl-5-(4-methylphenyl)-6-oxo-4H-pyran-2-carboxylate is CCOC(=O)C1=C[C@@H](c2ccc(Br)cc2)[C@](C)(c2ccc(C)cc2)C(=O)O1.
What is the InChIKey of ethyl (4S,5R)-4-(4-bromophenyl)-5-methyl-5-(4-methylphenyl)-6-oxo-4H-pyran-2-carboxylate?
The InChIKey is KNLDNHKLTCJIJH-AVRDEDQJSA-N. The full InChI is InChI=1S/C22H21BrO4/c1-4-26-20(24)19-13-18(15-7-11-17(23)12-8-15)22(3,21(25)27-19)16-9-5-14(2)6-10-16/h5-13,18H,4H2,1-3H3/t18-,22-/m0/s1.
What are the key properties of ethyl (4S,5R)-4-(4-bromophenyl)-5-methyl-5-(4-methylphenyl)-6-oxo-4H-pyran-2-carboxylate?
ethyl (4S,5R)-4-(4-bromophenyl)-5-methyl-5-(4-methylphenyl)-6-oxo-4H-pyran-2-carboxylate has a molecular weight of 429.31 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R)-4-(4-bromophenyl)-5-methyl-5-(4-methylphenyl)-6-oxo-4H-pyran-2-carboxylate is sourced from PubChem (CID 71663997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).