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

C18H15Cl3N2O4 — CID 67440051

IUPAC2-[5'-chloro-2-[(2,4-dichlorophenyl)methyl]spiro[1,2-oxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid
SMILESO=C(O)CN1OC2(CON(Cc3ccc(Cl)cc3Cl)C2)c2cc(Cl)ccc21
InChIInChI=1S/C18H15Cl3N2O4/c19-12-3-4-16-14(5-12)18(27-23(16)8-17(24)25)9-22(26-10-18)7-11-1-2-13(20)6-15(11)21/h1-6H,7-10H2,(H,24,25)
InChIKeyANHHWGOCEZGOFZ-UHFFFAOYSA-N
MW429.69 g/mol
LogP4.13
Rot. Bonds4

About 2-[5'-chloro-2-[(2,4-dichlorophenyl)methyl]spiro[1,2-oxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid

2-[5'-chloro-2-[(2,4-dichlorophenyl)methyl]spiro[1,2-oxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid (PubChem CID 67440051) has the molecular formula C18H15Cl3N2O4 and a molecular weight of 429.69 g/mol. Its IUPAC name is 2-[5'-chloro-2-[(2,4-dichlorophenyl)methyl]spiro[1,2-oxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid.

Molecular Properties

Compound Name2-[5'-chloro-2-[(2,4-dichlorophenyl)methyl]spiro[1,2-oxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid
PubChem CID67440051
Molecular FormulaC18H15Cl3N2O4
Molecular Weight429.69 g/mol
Exact Mass428.01
IUPAC Name2-[5'-chloro-2-[(2,4-dichlorophenyl)methyl]spiro[1,2-oxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid
SMILESO=C(O)CN1OC2(CON(Cc3ccc(Cl)cc3Cl)C2)c2cc(Cl)ccc21
InChIInChI=1S/C18H15Cl3N2O4/c19-12-3-4-16-14(5-12)18(27-23(16)8-17(24)25)9-22(26-10-18)7-11-1-2-13(20)6-15(11)21/h1-6H,7-10H2,(H,24,25)
InChIKeyANHHWGOCEZGOFZ-UHFFFAOYSA-N
XLogP4.13
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.69
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5'-chloro-2-[(2,4-dichlorophenyl)methyl]spiro[1,2-oxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid?
The IUPAC name of 2-[5'-chloro-2-[(2,4-dichlorophenyl)methyl]spiro[1,2-oxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid (CID 67440051) is 2-[5'-chloro-2-[(2,4-dichlorophenyl)methyl]spiro[1,2-oxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid.
What is the SMILES notation for 2-[5'-chloro-2-[(2,4-dichlorophenyl)methyl]spiro[1,2-oxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid?
The canonical SMILES for 2-[5'-chloro-2-[(2,4-dichlorophenyl)methyl]spiro[1,2-oxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid is O=C(O)CN1OC2(CON(Cc3ccc(Cl)cc3Cl)C2)c2cc(Cl)ccc21.
What is the InChIKey of 2-[5'-chloro-2-[(2,4-dichlorophenyl)methyl]spiro[1,2-oxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid?
The InChIKey is ANHHWGOCEZGOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl3N2O4/c19-12-3-4-16-14(5-12)18(27-23(16)8-17(24)25)9-22(26-10-18)7-11-1-2-13(20)6-15(11)21/h1-6H,7-10H2,(H,24,25).
What are the key properties of 2-[5'-chloro-2-[(2,4-dichlorophenyl)methyl]spiro[1,2-oxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid?
2-[5'-chloro-2-[(2,4-dichlorophenyl)methyl]spiro[1,2-oxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid has a molecular weight of 429.69 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5'-chloro-2-[(2,4-dichlorophenyl)methyl]spiro[1,2-oxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid is sourced from PubChem (CID 67440051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).