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

C32H30ClN3O4 — CID 23830967

IUPACN-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]cyclohexanecarboxamide
SMILESO=C1CC(N(CCc2cccc(Cl)c2)C(=O)C2CCCCC2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C32H30ClN3O4/c33-24-10-6-7-21(19-24)17-18-35(31(38)23-8-2-1-3-9-23)27-20-29(37)36(32(27)39)25-15-13-22(14-16-25)30-34-26-11-4-5-12-28(26)40-30/h4-7,10-16,19,23,27H,1-3,8-9,17-18,20H2
InChIKeyOHVDAUNUFWAGMF-UHFFFAOYSA-N
MW556.06 g/mol
LogP6.43
Rot. Bonds7

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

N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]cyclohexanecarboxamide (PubChem CID 23830967) has the molecular formula C32H30ClN3O4 and a molecular weight of 556.06 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]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]cyclohexanecarboxamide
PubChem CID23830967
Molecular FormulaC32H30ClN3O4
Molecular Weight556.06 g/mol
Exact Mass555.19
IUPAC NameN-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]cyclohexanecarboxamide
SMILESO=C1CC(N(CCc2cccc(Cl)c2)C(=O)C2CCCCC2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C32H30ClN3O4/c33-24-10-6-7-21(19-24)17-18-35(31(38)23-8-2-1-3-9-23)27-20-29(37)36(32(27)39)25-15-13-22(14-16-25)30-34-26-11-4-5-12-28(26)40-30/h4-7,10-16,19,23,27H,1-3,8-9,17-18,20H2
InChIKeyOHVDAUNUFWAGMF-UHFFFAOYSA-N
XLogP6.43
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.06
LogP ≤ 56.43
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]cyclopropanecarboxamide
CID 23802052
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-cycloheptylcyclopropanecarboxamide
CID 23802050
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-(4-chlorophenyl)-N-cycloheptylacetamide
CID 23915093
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-[(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-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)cyclohexanecarboxamide
CID 23971077
N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 23745452
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

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]cyclohexanecarboxamide?
The IUPAC name of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]cyclohexanecarboxamide (CID 23830967) is N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]cyclohexanecarboxamide.
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]cyclohexanecarboxamide?
The canonical SMILES for N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]cyclohexanecarboxamide is O=C1CC(N(CCc2cccc(Cl)c2)C(=O)C2CCCCC2)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]cyclohexanecarboxamide?
The InChIKey is OHVDAUNUFWAGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN3O4/c33-24-10-6-7-21(19-24)17-18-35(31(38)23-8-2-1-3-9-23)27-20-29(37)36(32(27)39)25-15-13-22(14-16-25)30-34-26-11-4-5-12-28(26)40-30/h4-7,10-16,19,23,27H,1-3,8-9,17-18,20H2.
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]cyclohexanecarboxamide?
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]cyclohexanecarboxamide has a molecular weight of 556.06 g/mol, XLogP of 6.43, 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]cyclohexanecarboxamide is sourced from PubChem (CID 23830967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).