2-acetyloxy-2-(1,3-benzoxazol-5-yl)-2-(2-chlorophenyl)acetic acid

C17H12ClNO5 — CID 21434018

IUPAC2-acetyloxy-2-(1,3-benzoxazol-5-yl)-2-(2-chlorophenyl)acetic acid
SMILESCC(=O)OC(C(=O)O)(c1ccc2ocnc2c1)c1ccccc1Cl
InChIInChI=1S/C17H12ClNO5/c1-10(20)24-17(16(21)22,12-4-2-3-5-13(12)18)11-6-7-15-14(8-11)19-9-23-15/h2-9H,1H3,(H,21,22)
InChIKeyRWDXNOIPMFFVKX-UHFFFAOYSA-N
MW345.74 g/mol
LogP3.37
Rot. Bonds4

About 2-acetyloxy-2-(1,3-benzoxazol-5-yl)-2-(2-chlorophenyl)acetic acid

2-acetyloxy-2-(1,3-benzoxazol-5-yl)-2-(2-chlorophenyl)acetic acid (PubChem CID 21434018) has the molecular formula C17H12ClNO5 and a molecular weight of 345.74 g/mol. Its IUPAC name is 2-acetyloxy-2-(1,3-benzoxazol-5-yl)-2-(2-chlorophenyl)acetic acid.

Molecular Properties

Compound Name2-acetyloxy-2-(1,3-benzoxazol-5-yl)-2-(2-chlorophenyl)acetic acid
PubChem CID21434018
Molecular FormulaC17H12ClNO5
Molecular Weight345.74 g/mol
Exact Mass345.04
IUPAC Name2-acetyloxy-2-(1,3-benzoxazol-5-yl)-2-(2-chlorophenyl)acetic acid
SMILESCC(=O)OC(C(=O)O)(c1ccc2ocnc2c1)c1ccccc1Cl
InChIInChI=1S/C17H12ClNO5/c1-10(20)24-17(16(21)22,12-4-2-3-5-13(12)18)11-6-7-15-14(8-11)19-9-23-15/h2-9H,1H3,(H,21,22)
InChIKeyRWDXNOIPMFFVKX-UHFFFAOYSA-N
XLogP3.37
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.74
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-2-(1,3-benzoxazol-5-yl)-2-(2-chlorophenyl)acetic acid?
The IUPAC name of 2-acetyloxy-2-(1,3-benzoxazol-5-yl)-2-(2-chlorophenyl)acetic acid (CID 21434018) is 2-acetyloxy-2-(1,3-benzoxazol-5-yl)-2-(2-chlorophenyl)acetic acid.
What is the SMILES notation for 2-acetyloxy-2-(1,3-benzoxazol-5-yl)-2-(2-chlorophenyl)acetic acid?
The canonical SMILES for 2-acetyloxy-2-(1,3-benzoxazol-5-yl)-2-(2-chlorophenyl)acetic acid is CC(=O)OC(C(=O)O)(c1ccc2ocnc2c1)c1ccccc1Cl.
What is the InChIKey of 2-acetyloxy-2-(1,3-benzoxazol-5-yl)-2-(2-chlorophenyl)acetic acid?
The InChIKey is RWDXNOIPMFFVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO5/c1-10(20)24-17(16(21)22,12-4-2-3-5-13(12)18)11-6-7-15-14(8-11)19-9-23-15/h2-9H,1H3,(H,21,22).
What are the key properties of 2-acetyloxy-2-(1,3-benzoxazol-5-yl)-2-(2-chlorophenyl)acetic acid?
2-acetyloxy-2-(1,3-benzoxazol-5-yl)-2-(2-chlorophenyl)acetic acid has a molecular weight of 345.74 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-2-(1,3-benzoxazol-5-yl)-2-(2-chlorophenyl)acetic acid is sourced from PubChem (CID 21434018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).