ethyl (4S,5R)-5-benzamido-5-benzyl-4-(4-chlorophenyl)-6-oxo-4H-pyran-2-carboxylate

C28H24ClNO5 — CID 52915218

IUPACethyl (4S,5R)-5-benzamido-5-benzyl-4-(4-chlorophenyl)-6-oxo-4H-pyran-2-carboxylate
SMILESCCOC(=O)C1=C[C@@H](c2ccc(Cl)cc2)[C@@](Cc2ccccc2)(NC(=O)c2ccccc2)C(=O)O1
InChIInChI=1S/C28H24ClNO5/c1-2-34-26(32)24-17-23(20-13-15-22(29)16-14-20)28(27(33)35-24,18-19-9-5-3-6-10-19)30-25(31)21-11-7-4-8-12-21/h3-17,23H,2,18H2,1H3,(H,30,31)/t23-,28+/m0/s1
InChIKeyHAHBNXVEIDZBHX-NEKDWFFYSA-N
MW489.96 g/mol
LogP4.84
Rot. Bonds7

About ethyl (4S,5R)-5-benzamido-5-benzyl-4-(4-chlorophenyl)-6-oxo-4H-pyran-2-carboxylate

ethyl (4S,5R)-5-benzamido-5-benzyl-4-(4-chlorophenyl)-6-oxo-4H-pyran-2-carboxylate (PubChem CID 52915218) has the molecular formula C28H24ClNO5 and a molecular weight of 489.96 g/mol. Its IUPAC name is ethyl (4S,5R)-5-benzamido-5-benzyl-4-(4-chlorophenyl)-6-oxo-4H-pyran-2-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R)-5-benzamido-5-benzyl-4-(4-chlorophenyl)-6-oxo-4H-pyran-2-carboxylate
PubChem CID52915218
Molecular FormulaC28H24ClNO5
Molecular Weight489.96 g/mol
Exact Mass489.13
IUPAC Nameethyl (4S,5R)-5-benzamido-5-benzyl-4-(4-chlorophenyl)-6-oxo-4H-pyran-2-carboxylate
SMILESCCOC(=O)C1=C[C@@H](c2ccc(Cl)cc2)[C@@](Cc2ccccc2)(NC(=O)c2ccccc2)C(=O)O1
InChIInChI=1S/C28H24ClNO5/c1-2-34-26(32)24-17-23(20-13-15-22(29)16-14-20)28(27(33)35-24,18-19-9-5-3-6-10-19)30-25(31)21-11-7-4-8-12-21/h3-17,23H,2,18H2,1H3,(H,30,31)/t23-,28+/m0/s1
InChIKeyHAHBNXVEIDZBHX-NEKDWFFYSA-N
XLogP4.84
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S,4S)-2,4-dibenzyl-3-(4-nitrophenyl)-5-oxo-1,2-oxazolidin-4-yl]benzamide
CID 132990264
trans-diethyl (2R,3S)-2-benzoyl-3-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 101491951
ethyl 1-benzyl-2-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 102275849
ethyl 4-benzamido-3-chlorobenzoate
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ethyl (4S)-2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 985590
ethyl 1-benzyl-4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 43954507
ethyl (4R,5S)-5-benzoyl-4-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 7316701
CID 158970570
CID 158970570
dimethyl 1-benzyl-4-(4-chlorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1295292
ethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 678065
ethyl 1-(benzylcarbamoyl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylate
CID 26409521

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R)-5-benzamido-5-benzyl-4-(4-chlorophenyl)-6-oxo-4H-pyran-2-carboxylate?
The IUPAC name of ethyl (4S,5R)-5-benzamido-5-benzyl-4-(4-chlorophenyl)-6-oxo-4H-pyran-2-carboxylate (CID 52915218) is ethyl (4S,5R)-5-benzamido-5-benzyl-4-(4-chlorophenyl)-6-oxo-4H-pyran-2-carboxylate.
What is the SMILES notation for ethyl (4S,5R)-5-benzamido-5-benzyl-4-(4-chlorophenyl)-6-oxo-4H-pyran-2-carboxylate?
The canonical SMILES for ethyl (4S,5R)-5-benzamido-5-benzyl-4-(4-chlorophenyl)-6-oxo-4H-pyran-2-carboxylate is CCOC(=O)C1=C[C@@H](c2ccc(Cl)cc2)[C@@](Cc2ccccc2)(NC(=O)c2ccccc2)C(=O)O1.
What is the InChIKey of ethyl (4S,5R)-5-benzamido-5-benzyl-4-(4-chlorophenyl)-6-oxo-4H-pyran-2-carboxylate?
The InChIKey is HAHBNXVEIDZBHX-NEKDWFFYSA-N. The full InChI is InChI=1S/C28H24ClNO5/c1-2-34-26(32)24-17-23(20-13-15-22(29)16-14-20)28(27(33)35-24,18-19-9-5-3-6-10-19)30-25(31)21-11-7-4-8-12-21/h3-17,23H,2,18H2,1H3,(H,30,31)/t23-,28+/m0/s1.
What are the key properties of ethyl (4S,5R)-5-benzamido-5-benzyl-4-(4-chlorophenyl)-6-oxo-4H-pyran-2-carboxylate?
ethyl (4S,5R)-5-benzamido-5-benzyl-4-(4-chlorophenyl)-6-oxo-4H-pyran-2-carboxylate has a molecular weight of 489.96 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R)-5-benzamido-5-benzyl-4-(4-chlorophenyl)-6-oxo-4H-pyran-2-carboxylate is sourced from PubChem (CID 52915218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).