3-[5-[(4-chlorophenyl)methyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid

C15H12ClNO5 — CID 87459981

IUPAC3-[5-[(4-chlorophenyl)methyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(N2OOC(Cc3ccc(Cl)cc3)O2)c1
InChIInChI=1S/C15H12ClNO5/c16-12-6-4-10(5-7-12)8-14-20-17(22-21-14)13-3-1-2-11(9-13)15(18)19/h1-7,9,14H,8H2,(H,18,19)
InChIKeyNCQDVHFNVIXRFV-UHFFFAOYSA-N
MW321.72 g/mol
LogP3.22
Rot. Bonds4

About 3-[5-[(4-chlorophenyl)methyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid

3-[5-[(4-chlorophenyl)methyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid (PubChem CID 87459981) has the molecular formula C15H12ClNO5 and a molecular weight of 321.72 g/mol. Its IUPAC name is 3-[5-[(4-chlorophenyl)methyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(4-chlorophenyl)methyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid
PubChem CID87459981
Molecular FormulaC15H12ClNO5
Molecular Weight321.72 g/mol
Exact Mass321.04
IUPAC Name3-[5-[(4-chlorophenyl)methyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(N2OOC(Cc3ccc(Cl)cc3)O2)c1
InChIInChI=1S/C15H12ClNO5/c16-12-6-4-10(5-7-12)8-14-20-17(22-21-14)13-3-1-2-11(9-13)15(18)19/h1-7,9,14H,8H2,(H,18,19)
InChIKeyNCQDVHFNVIXRFV-UHFFFAOYSA-N
XLogP3.22
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-chlorophenyl)methyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid?
The IUPAC name of 3-[5-[(4-chlorophenyl)methyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid (CID 87459981) is 3-[5-[(4-chlorophenyl)methyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(4-chlorophenyl)methyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid?
The canonical SMILES for 3-[5-[(4-chlorophenyl)methyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid is O=C(O)c1cccc(N2OOC(Cc3ccc(Cl)cc3)O2)c1.
What is the InChIKey of 3-[5-[(4-chlorophenyl)methyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid?
The InChIKey is NCQDVHFNVIXRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO5/c16-12-6-4-10(5-7-12)8-14-20-17(22-21-14)13-3-1-2-11(9-13)15(18)19/h1-7,9,14H,8H2,(H,18,19).
What are the key properties of 3-[5-[(4-chlorophenyl)methyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid?
3-[5-[(4-chlorophenyl)methyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid has a molecular weight of 321.72 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-chlorophenyl)methyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid is sourced from PubChem (CID 87459981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).