2-(2-benzyl-5'-chlorospiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl)acetic acid;2-[5'-chloro-2-[(2-fluorophenyl)methyl]spiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl]acetic acid

C32H27Cl2FN6O10 — CID 67433887

IUPAC2-(2-benzyl-5'-chlorospiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl)acetic acid;2-[5'-chloro-2-[(2-fluorophenyl)methyl]spiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl]acetic acid
SMILESO=C(O)CN1OC2(NON(Cc3ccccc3)O2)c2cc(Cl)ccc21.O=C(O)CN1OC2(NON(Cc3ccccc3F)O2)c2cc(Cl)ccc21
InChIInChI=1S/C16H13ClFN3O5.C16H14ClN3O5/c17-11-5-6-14-12(7-11)16(24-20(14)9-15(22)23)19-26-21(25-16)8-10-3-1-2-4-13(10)18;17-12-6-7-14-13(8-12)16(23-19(14)10-15(21)22)18-25-20(24-16)9-11-4-2-1-3-5-11/h1-7,19H,8-9H2,(H,22,23);1-8,18H,9-10H2,(H,21,22)
InChIKeyWWOYPJVPLSPYQW-UHFFFAOYSA-N
MW745.50 g/mol
LogP4.48
Rot. Bonds8

About 2-(2-benzyl-5'-chlorospiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl)acetic acid;2-[5'-chloro-2-[(2-fluorophenyl)methyl]spiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl]acetic acid

2-(2-benzyl-5'-chlorospiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl)acetic acid;2-[5'-chloro-2-[(2-fluorophenyl)methyl]spiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl]acetic acid (PubChem CID 67433887) has the molecular formula C32H27Cl2FN6O10 and a molecular weight of 745.50 g/mol. Its IUPAC name is 2-(2-benzyl-5'-chlorospiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl)acetic acid;2-[5'-chloro-2-[(2-fluorophenyl)methyl]spiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl]acetic acid.

Molecular Properties

Compound Name2-(2-benzyl-5'-chlorospiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl)acetic acid;2-[5'-chloro-2-[(2-fluorophenyl)methyl]spiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl]acetic acid
PubChem CID67433887
Molecular FormulaC32H27Cl2FN6O10
Molecular Weight745.50 g/mol
Exact Mass744.11
IUPAC Name2-(2-benzyl-5'-chlorospiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl)acetic acid;2-[5'-chloro-2-[(2-fluorophenyl)methyl]spiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl]acetic acid
SMILESO=C(O)CN1OC2(NON(Cc3ccccc3)O2)c2cc(Cl)ccc21.O=C(O)CN1OC2(NON(Cc3ccccc3F)O2)c2cc(Cl)ccc21
InChIInChI=1S/C16H13ClFN3O5.C16H14ClN3O5/c17-11-5-6-14-12(7-11)16(24-20(14)9-15(22)23)19-26-21(25-16)8-10-3-1-2-4-13(10)18;17-12-6-7-14-13(8-12)16(23-19(14)10-15(21)22)18-25-20(24-16)9-11-4-2-1-3-5-11/h1-7,19H,8-9H2,(H,22,23);1-8,18H,9-10H2,(H,21,22)
InChIKeyWWOYPJVPLSPYQW-UHFFFAOYSA-N
XLogP4.48
TPSA167.00 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.50
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 2-(2-benzyl-5'-chlorospiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl)acetic acid;2-[5'-chloro-2-[(2-fluorophenyl)methyl]spiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-5'-chlorospiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl)acetic acid;2-[5'-chloro-2-[(2-fluorophenyl)methyl]spiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl]acetic acid?
The IUPAC name of 2-(2-benzyl-5'-chlorospiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl)acetic acid;2-[5'-chloro-2-[(2-fluorophenyl)methyl]spiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl]acetic acid (CID 67433887) is 2-(2-benzyl-5'-chlorospiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl)acetic acid;2-[5'-chloro-2-[(2-fluorophenyl)methyl]spiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl]acetic acid.
What is the SMILES notation for 2-(2-benzyl-5'-chlorospiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl)acetic acid;2-[5'-chloro-2-[(2-fluorophenyl)methyl]spiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl]acetic acid?
The canonical SMILES for 2-(2-benzyl-5'-chlorospiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl)acetic acid;2-[5'-chloro-2-[(2-fluorophenyl)methyl]spiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl]acetic acid is O=C(O)CN1OC2(NON(Cc3ccccc3)O2)c2cc(Cl)ccc21.O=C(O)CN1OC2(NON(Cc3ccccc3F)O2)c2cc(Cl)ccc21.
What is the InChIKey of 2-(2-benzyl-5'-chlorospiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl)acetic acid;2-[5'-chloro-2-[(2-fluorophenyl)methyl]spiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl]acetic acid?
The InChIKey is WWOYPJVPLSPYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O5.C16H14ClN3O5/c17-11-5-6-14-12(7-11)16(24-20(14)9-15(22)23)19-26-21(25-16)8-10-3-1-2-4-13(10)18;17-12-6-7-14-13(8-12)16(23-19(14)10-15(21)22)18-25-20(24-16)9-11-4-2-1-3-5-11/h1-7,19H,8-9H2,(H,22,23);1-8,18H,9-10H2,(H,21,22).
What are the key properties of 2-(2-benzyl-5'-chlorospiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl)acetic acid;2-[5'-chloro-2-[(2-fluorophenyl)methyl]spiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl]acetic acid?
2-(2-benzyl-5'-chlorospiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl)acetic acid;2-[5'-chloro-2-[(2-fluorophenyl)methyl]spiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl]acetic acid has a molecular weight of 745.50 g/mol, XLogP of 4.48, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-5'-chlorospiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl)acetic acid;2-[5'-chloro-2-[(2-fluorophenyl)methyl]spiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl]acetic acid is sourced from PubChem (CID 67433887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).