2-[7-(4-methoxyphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid

C16H13NO5 — CID 162649127

IUPAC2-[7-(4-methoxyphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
SMILESCOc1ccc(-c2cccc3c2oc(=O)n3CC(=O)O)cc1
InChIInChI=1S/C16H13NO5/c1-21-11-7-5-10(6-8-11)12-3-2-4-13-15(12)22-16(20)17(13)9-14(18)19/h2-8H,9H2,1H3,(H,18,19)
InChIKeyIFMYHAJFQAMANR-UHFFFAOYSA-N
MW299.28 g/mol
LogP2.35
Rot. Bonds4

About 2-[7-(4-methoxyphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid

2-[7-(4-methoxyphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid (PubChem CID 162649127) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is 2-[7-(4-methoxyphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(4-methoxyphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
PubChem CID162649127
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Name2-[7-(4-methoxyphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
SMILESCOc1ccc(-c2cccc3c2oc(=O)n3CC(=O)O)cc1
InChIInChI=1S/C16H13NO5/c1-21-11-7-5-10(6-8-11)12-3-2-4-13-15(12)22-16(20)17(13)9-14(18)19/h2-8H,9H2,1H3,(H,18,19)
InChIKeyIFMYHAJFQAMANR-UHFFFAOYSA-N
XLogP2.35
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-Benzyl-5-methyl-3H-benzooxazol-2-one
CID 1087842
3-(4-ethoxybenzyl)-1,3-benzoxazol-2(3H)-one
CID 2989877
3-(2-Methoxy-benzyl)-5-methyl-3H-benzooxazol-2-one
CID 851211
(5-Methyl-2-oxo-benzooxazol-3-yl)-acetic acid ethyl ester
CID 2056744
3-[(3-Methoxyphenyl)methyl]-1,3-benzoxazol-2-one
CID 2086421
3-benzyl-6-methylbenzo[d]oxazol-2(3H)-one
CID 52950186
N-methyl-2-[2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-3-yl]-N-phenylacetamide
CID 70682775
N-(4-chlorophenyl)-N-methyl-2-(2-oxo-5-phenyl-1,3-benzoxazol-3-yl)acetamide
CID 70684858
2-[5-(3-methoxyphenyl)-2-oxo-1,3-benzoxazol-3-yl]-N-methyl-N-phenylacetamide
CID 70689088
3-[2-(Methylphenylamino)-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]benzoxazole-2(3H)-one
CID 70693298
N-(3-methoxyphenyl)-N-methyl-2-(2-oxo-5-phenyl-1,3-benzoxazol-3-yl)acetamide
CID 70695396
2-[5-(4-methoxyphenyl)-2-oxo-1,3-benzoxazol-3-yl]-N-methyl-N-phenylacetamide
CID 70695397

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-methoxyphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
The IUPAC name of 2-[7-(4-methoxyphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid (CID 162649127) is 2-[7-(4-methoxyphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid.
What is the SMILES notation for 2-[7-(4-methoxyphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
The canonical SMILES for 2-[7-(4-methoxyphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid is COc1ccc(-c2cccc3c2oc(=O)n3CC(=O)O)cc1.
What is the InChIKey of 2-[7-(4-methoxyphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
The InChIKey is IFMYHAJFQAMANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5/c1-21-11-7-5-10(6-8-11)12-3-2-4-13-15(12)22-16(20)17(13)9-14(18)19/h2-8H,9H2,1H3,(H,18,19).
What are the key properties of 2-[7-(4-methoxyphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
2-[7-(4-methoxyphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid has a molecular weight of 299.28 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-methoxyphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid is sourced from PubChem (CID 162649127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).