methyl 4-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoate

C22H20Cl2N2O5 — CID 54698210

IUPACmethyl 4-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CC(C(=O)N(C)Cc3ccc(Cl)c(Cl)c3)=C(O)C2=O)cc1
InChIInChI=1S/C22H20Cl2N2O5/c1-25(10-14-5-8-17(23)18(24)9-14)20(28)16-12-26(21(29)19(16)27)11-13-3-6-15(7-4-13)22(30)31-2/h3-9,27H,10-12H2,1-2H3
InChIKeyFCWNOSKIYMIGIL-UHFFFAOYSA-N
MW463.32 g/mol
LogP3.59
Rot. Bonds6

About methyl 4-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoate

methyl 4-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoate (PubChem CID 54698210) has the molecular formula C22H20Cl2N2O5 and a molecular weight of 463.32 g/mol. Its IUPAC name is methyl 4-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoate
PubChem CID54698210
Molecular FormulaC22H20Cl2N2O5
Molecular Weight463.32 g/mol
Exact Mass462.07
IUPAC Namemethyl 4-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CC(C(=O)N(C)Cc3ccc(Cl)c(Cl)c3)=C(O)C2=O)cc1
InChIInChI=1S/C22H20Cl2N2O5/c1-25(10-14-5-8-17(23)18(24)9-14)20(28)16-12-26(21(29)19(16)27)11-13-3-6-15(7-4-13)22(30)31-2/h3-9,27H,10-12H2,1-2H3
InChIKeyFCWNOSKIYMIGIL-UHFFFAOYSA-N
XLogP3.59
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoate (CID 54698210) is methyl 4-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CC(C(=O)N(C)Cc3ccc(Cl)c(Cl)c3)=C(O)C2=O)cc1.
What is the InChIKey of methyl 4-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoate?
The InChIKey is FCWNOSKIYMIGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O5/c1-25(10-14-5-8-17(23)18(24)9-14)20(28)16-12-26(21(29)19(16)27)11-13-3-6-15(7-4-13)22(30)31-2/h3-9,27H,10-12H2,1-2H3.
What are the key properties of methyl 4-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoate?
methyl 4-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoate has a molecular weight of 463.32 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoate is sourced from PubChem (CID 54698210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).