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

C16H13ClFN3O5 — CID 67433889

IUPAC2-[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(Cc3ccccc3F)O2)c2cc(Cl)ccc21
InChIInChI=1S/C16H13ClFN3O5/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/h1-7,19H,8-9H2,(H,22,23)
InChIKeyHNKRDJAWHKSAPS-UHFFFAOYSA-N
MW381.75 g/mol
LogP2.31
Rot. Bonds4

About 2-[5'-chloro-2-[(2-fluorophenyl)methyl]spiro[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 67433889) has the molecular formula C16H13ClFN3O5 and a molecular weight of 381.75 g/mol. Its IUPAC name is 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-[5'-chloro-2-[(2-fluorophenyl)methyl]spiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl]acetic acid
PubChem CID67433889
Molecular FormulaC16H13ClFN3O5
Molecular Weight381.75 g/mol
Exact Mass381.05
IUPAC Name2-[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(Cc3ccccc3F)O2)c2cc(Cl)ccc21
InChIInChI=1S/C16H13ClFN3O5/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/h1-7,19H,8-9H2,(H,22,23)
InChIKeyHNKRDJAWHKSAPS-UHFFFAOYSA-N
XLogP2.31
TPSA83.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.75
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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-[5'-chloro-2-[(2-fluorophenyl)methyl]spiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl]acetic acid (CID 67433889) is 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-[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-[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(Cc3ccccc3F)O2)c2cc(Cl)ccc21.
What is the InChIKey of 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 HNKRDJAWHKSAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O5/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/h1-7,19H,8-9H2,(H,22,23).
What are the key properties of 2-[5'-chloro-2-[(2-fluorophenyl)methyl]spiro[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 381.75 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 67433889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).