ethyl (2S)-2-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-hydroxy-5-oxo-2H-pyrrole-4-carboxylate

C21H19Cl2NO4 — CID 54680389

IUPACethyl (2S)-2-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-hydroxy-5-oxo-2H-pyrrole-4-carboxylate
SMILESCCOC(=O)C1=C(O)[C@H](Cc2ccccc2)N(Cc2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C21H19Cl2NO4/c1-2-28-21(27)18-19(25)17(11-13-6-4-3-5-7-13)24(20(18)26)12-14-8-9-15(22)16(23)10-14/h3-10,17,25H,2,11-12H2,1H3/t17-/m0/s1
InChIKeyMARBWPNOBKFWKE-KRWDZBQOSA-N
MW420.29 g/mol
LogP4.32
Rot. Bonds6

About ethyl (2S)-2-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-hydroxy-5-oxo-2H-pyrrole-4-carboxylate

ethyl (2S)-2-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-hydroxy-5-oxo-2H-pyrrole-4-carboxylate (PubChem CID 54680389) has the molecular formula C21H19Cl2NO4 and a molecular weight of 420.29 g/mol. Its IUPAC name is ethyl (2S)-2-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-hydroxy-5-oxo-2H-pyrrole-4-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-2-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-hydroxy-5-oxo-2H-pyrrole-4-carboxylate
PubChem CID54680389
Molecular FormulaC21H19Cl2NO4
Molecular Weight420.29 g/mol
Exact Mass419.07
IUPAC Nameethyl (2S)-2-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-hydroxy-5-oxo-2H-pyrrole-4-carboxylate
SMILESCCOC(=O)C1=C(O)[C@H](Cc2ccccc2)N(Cc2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C21H19Cl2NO4/c1-2-28-21(27)18-19(25)17(11-13-6-4-3-5-7-13)24(20(18)26)12-14-8-9-15(22)16(23)10-14/h3-10,17,25H,2,11-12H2,1H3/t17-/m0/s1
InChIKeyMARBWPNOBKFWKE-KRWDZBQOSA-N
XLogP4.32
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-hydroxy-5-oxo-2H-pyrrole-4-carboxylate?
The IUPAC name of ethyl (2S)-2-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-hydroxy-5-oxo-2H-pyrrole-4-carboxylate (CID 54680389) is ethyl (2S)-2-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-hydroxy-5-oxo-2H-pyrrole-4-carboxylate.
What is the SMILES notation for ethyl (2S)-2-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-hydroxy-5-oxo-2H-pyrrole-4-carboxylate?
The canonical SMILES for ethyl (2S)-2-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-hydroxy-5-oxo-2H-pyrrole-4-carboxylate is CCOC(=O)C1=C(O)[C@H](Cc2ccccc2)N(Cc2ccc(Cl)c(Cl)c2)C1=O.
What is the InChIKey of ethyl (2S)-2-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-hydroxy-5-oxo-2H-pyrrole-4-carboxylate?
The InChIKey is MARBWPNOBKFWKE-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19Cl2NO4/c1-2-28-21(27)18-19(25)17(11-13-6-4-3-5-7-13)24(20(18)26)12-14-8-9-15(22)16(23)10-14/h3-10,17,25H,2,11-12H2,1H3/t17-/m0/s1.
What are the key properties of ethyl (2S)-2-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-hydroxy-5-oxo-2H-pyrrole-4-carboxylate?
ethyl (2S)-2-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-hydroxy-5-oxo-2H-pyrrole-4-carboxylate has a molecular weight of 420.29 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-hydroxy-5-oxo-2H-pyrrole-4-carboxylate is sourced from PubChem (CID 54680389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).