methyl 1-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate

C20H16Cl2N2O4 — CID 50879769

IUPACmethyl 1-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cc(-c3nc4cc(Cl)cc(Cl)c4o3)ccc2C)C1
InChIInChI=1S/C20H16Cl2N2O4/c1-10-3-4-11(19-23-15-8-13(21)7-14(22)18(15)28-19)5-16(10)24-9-12(6-17(24)25)20(26)27-2/h3-5,7-8,12H,6,9H2,1-2H3
InChIKeyNVEHNDWZRKDERD-UHFFFAOYSA-N
MW419.26 g/mol
LogP4.64
Rot. Bonds3

About methyl 1-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate

methyl 1-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 50879769) has the molecular formula C20H16Cl2N2O4 and a molecular weight of 419.26 g/mol. Its IUPAC name is methyl 1-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID50879769
Molecular FormulaC20H16Cl2N2O4
Molecular Weight419.26 g/mol
Exact Mass418.05
IUPAC Namemethyl 1-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cc(-c3nc4cc(Cl)cc(Cl)c4o3)ccc2C)C1
InChIInChI=1S/C20H16Cl2N2O4/c1-10-3-4-11(19-23-15-8-13(21)7-14(22)18(15)28-19)5-16(10)24-9-12(6-17(24)25)20(26)27-2/h3-5,7-8,12H,6,9H2,1-2H3
InChIKeyNVEHNDWZRKDERD-UHFFFAOYSA-N
XLogP4.64
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.26
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate with MolForge

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Related Compounds

methyl (3S)-1-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate
CID 94068454
methyl 1-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 50880032
methyl (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075686
methyl 1-(5-methoxy-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693752
methyl 1-(2,4-dichloro-6-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693855
methyl 1-(2-chloro-6-methyl-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168693793
ethyl (3S)-1-(5-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075793
methyl 1-(2-chloro-6-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693598
(3S)-1-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 95362129
methyl 1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate
CID 50882314
methyl 1-(2-chloro-4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694855
N-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-phenylacetamide
CID 2273317

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate (CID 50879769) is methyl 1-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2cc(-c3nc4cc(Cl)cc(Cl)c4o3)ccc2C)C1.
What is the InChIKey of methyl 1-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is NVEHNDWZRKDERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O4/c1-10-3-4-11(19-23-15-8-13(21)7-14(22)18(15)28-19)5-16(10)24-9-12(6-17(24)25)20(26)27-2/h3-5,7-8,12H,6,9H2,1-2H3.
What are the key properties of methyl 1-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate?
methyl 1-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 419.26 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 50879769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).