acetic acid;ethane;3-phenyl-1,2-benzoxazole

C19H25NO3 — CID 143217944

IUPACacetic acid;ethane;3-phenyl-1,2-benzoxazole
SMILESCC.CC.CC(=O)O.c1ccc(-c2noc3ccccc23)cc1
InChIInChI=1S/C13H9NO.C2H4O2.2C2H6/c1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;1-2(3)4;2*1-2/h1-9H;1H3,(H,3,4);2*1-2H3
InChIKeyALXKVCKUZTZMCA-UHFFFAOYSA-N
MW315.41 g/mol
LogP5.64
Rot. Bonds1

About acetic acid;ethane;3-phenyl-1,2-benzoxazole

acetic acid;ethane;3-phenyl-1,2-benzoxazole (PubChem CID 143217944) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is acetic acid;ethane;3-phenyl-1,2-benzoxazole.

Molecular Properties

Compound Nameacetic acid;ethane;3-phenyl-1,2-benzoxazole
PubChem CID143217944
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Nameacetic acid;ethane;3-phenyl-1,2-benzoxazole
SMILESCC.CC.CC(=O)O.c1ccc(-c2noc3ccccc23)cc1
InChIInChI=1S/C13H9NO.C2H4O2.2C2H6/c1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;1-2(3)4;2*1-2/h1-9H;1H3,(H,3,4);2*1-2H3
InChIKeyALXKVCKUZTZMCA-UHFFFAOYSA-N
XLogP5.64
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.41
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of acetic acid;ethane;3-phenyl-1,2-benzoxazole?
The IUPAC name of acetic acid;ethane;3-phenyl-1,2-benzoxazole (CID 143217944) is acetic acid;ethane;3-phenyl-1,2-benzoxazole.
What is the SMILES notation for acetic acid;ethane;3-phenyl-1,2-benzoxazole?
The canonical SMILES for acetic acid;ethane;3-phenyl-1,2-benzoxazole is CC.CC.CC(=O)O.c1ccc(-c2noc3ccccc23)cc1.
What is the InChIKey of acetic acid;ethane;3-phenyl-1,2-benzoxazole?
The InChIKey is ALXKVCKUZTZMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO.C2H4O2.2C2H6/c1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;1-2(3)4;2*1-2/h1-9H;1H3,(H,3,4);2*1-2H3.
What are the key properties of acetic acid;ethane;3-phenyl-1,2-benzoxazole?
acetic acid;ethane;3-phenyl-1,2-benzoxazole has a molecular weight of 315.41 g/mol, XLogP of 5.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethane;3-phenyl-1,2-benzoxazole is sourced from PubChem (CID 143217944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).