N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]cyclopropanecarboxamide

C29H24ClN3O4 — CID 23802052

IUPACN-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]cyclopropanecarboxamide
SMILESO=C1CC(N(CCc2cccc(Cl)c2)C(=O)C2CC2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C29H24ClN3O4/c30-21-5-3-4-18(16-21)14-15-32(28(35)20-8-9-20)24-17-26(34)33(29(24)36)22-12-10-19(11-13-22)27-31-23-6-1-2-7-25(23)37-27/h1-7,10-13,16,20,24H,8-9,14-15,17H2
InChIKeyXMOVIYNQSDNQPK-UHFFFAOYSA-N
MW513.98 g/mol
LogP5.26
Rot. Bonds7

About N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]cyclopropanecarboxamide

N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]cyclopropanecarboxamide (PubChem CID 23802052) has the molecular formula C29H24ClN3O4 and a molecular weight of 513.98 g/mol. Its IUPAC name is N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]cyclopropanecarboxamide
PubChem CID23802052
Molecular FormulaC29H24ClN3O4
Molecular Weight513.98 g/mol
Exact Mass513.15
IUPAC NameN-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]cyclopropanecarboxamide
SMILESO=C1CC(N(CCc2cccc(Cl)c2)C(=O)C2CC2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C29H24ClN3O4/c30-21-5-3-4-18(16-21)14-15-32(28(35)20-8-9-20)24-17-26(34)33(29(24)36)22-12-10-19(11-13-22)27-31-23-6-1-2-7-25(23)37-27/h1-7,10-13,16,20,24H,8-9,14-15,17H2
InChIKeyXMOVIYNQSDNQPK-UHFFFAOYSA-N
XLogP5.26
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.98
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]cyclohexanecarboxamide
CID 23830967
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]thiophene-2-carboxamide
CID 23971119
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-(4-chlorophenyl)-N-(2-phenylethyl)acetamide
CID 23743775
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 25035521
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-cycloheptylcyclopropanecarboxamide
CID 23802050
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(2-chlorophenyl)methyl]-3-methylbenzamide
CID 23745376
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)furan-2-carboxamide
CID 23943140
N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 23745452
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-(4-chlorophenyl)-N-cycloheptylacetamide
CID 23915093
N-[2-(3-chlorophenyl)ethyl]-2-methyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzamide
CID 23803579
N-[2-(3-chlorophenyl)ethyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]acetamide
CID 23802024
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-fluoro-N-[(4-methylphenyl)methyl]benzamide
CID 23803496

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]cyclopropanecarboxamide (CID 23802052) is N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]cyclopropanecarboxamide is O=C1CC(N(CCc2cccc(Cl)c2)C(=O)C2CC2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]cyclopropanecarboxamide?
The InChIKey is XMOVIYNQSDNQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN3O4/c30-21-5-3-4-18(16-21)14-15-32(28(35)20-8-9-20)24-17-26(34)33(29(24)36)22-12-10-19(11-13-22)27-31-23-6-1-2-7-25(23)37-27/h1-7,10-13,16,20,24H,8-9,14-15,17H2.
What are the key properties of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]cyclopropanecarboxamide?
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]cyclopropanecarboxamide has a molecular weight of 513.98 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 23802052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).