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

C32H30ClN3O4 — CID 23915093

IUPACN-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-(4-chlorophenyl)-N-cycloheptylacetamide
SMILESO=C1CC(N(C(=O)Cc2ccc(Cl)cc2)C2CCCCCC2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C32H30ClN3O4/c33-23-15-11-21(12-16-23)19-29(37)35(24-7-3-1-2-4-8-24)27-20-30(38)36(32(27)39)25-17-13-22(14-18-25)31-34-26-9-5-6-10-28(26)40-31/h5-6,9-18,24,27H,1-4,7-8,19-20H2
InChIKeyBDICEVMUUCEHTG-UHFFFAOYSA-N
MW556.06 g/mol
LogP6.57
Rot. Bonds6

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

N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-(4-chlorophenyl)-N-cycloheptylacetamide (PubChem CID 23915093) 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]-2-(4-chlorophenyl)-N-cycloheptylacetamide.

Molecular Properties

Compound NameN-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-(4-chlorophenyl)-N-cycloheptylacetamide
PubChem CID23915093
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]-2-(4-chlorophenyl)-N-cycloheptylacetamide
SMILESO=C1CC(N(C(=O)Cc2ccc(Cl)cc2)C2CCCCCC2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C32H30ClN3O4/c33-23-15-11-21(12-16-23)19-29(37)35(24-7-3-1-2-4-8-24)27-20-30(38)36(32(27)39)25-17-13-22(14-18-25)31-34-26-9-5-6-10-28(26)40-31/h5-6,9-18,24,27H,1-4,7-8,19-20H2
InChIKeyBDICEVMUUCEHTG-UHFFFAOYSA-N
XLogP6.57
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.06
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-(4-chlorophenyl)-N-cycloheptylacetamide?
The IUPAC name of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-(4-chlorophenyl)-N-cycloheptylacetamide (CID 23915093) is N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-(4-chlorophenyl)-N-cycloheptylacetamide.
What is the SMILES notation for N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-(4-chlorophenyl)-N-cycloheptylacetamide?
The canonical SMILES for N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-(4-chlorophenyl)-N-cycloheptylacetamide is O=C1CC(N(C(=O)Cc2ccc(Cl)cc2)C2CCCCCC2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-(4-chlorophenyl)-N-cycloheptylacetamide?
The InChIKey is BDICEVMUUCEHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN3O4/c33-23-15-11-21(12-16-23)19-29(37)35(24-7-3-1-2-4-8-24)27-20-30(38)36(32(27)39)25-17-13-22(14-18-25)31-34-26-9-5-6-10-28(26)40-31/h5-6,9-18,24,27H,1-4,7-8,19-20H2.
What are the key properties of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-(4-chlorophenyl)-N-cycloheptylacetamide?
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-(4-chlorophenyl)-N-cycloheptylacetamide has a molecular weight of 556.06 g/mol, XLogP of 6.57, 6 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]-2-(4-chlorophenyl)-N-cycloheptylacetamide is sourced from PubChem (CID 23915093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).