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

C16H13NO5 — CID 162645213

IUPAC2-[7-[4-(hydroxymethyl)phenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid
SMILESO=C(O)Cn1c(=O)oc2c(-c3ccc(CO)cc3)cccc21
InChIInChI=1S/C16H13NO5/c18-9-10-4-6-11(7-5-10)12-2-1-3-13-15(12)22-16(21)17(13)8-14(19)20/h1-7,18H,8-9H2,(H,19,20)
InChIKeyDUSRSPNQUHGZNS-UHFFFAOYSA-N
MW299.28 g/mol
LogP1.84
Rot. Bonds4

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

2-[7-[4-(hydroxymethyl)phenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid (PubChem CID 162645213) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is 2-[7-[4-(hydroxymethyl)phenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[4-(hydroxymethyl)phenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid
PubChem CID162645213
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Name2-[7-[4-(hydroxymethyl)phenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid
SMILESO=C(O)Cn1c(=O)oc2c(-c3ccc(CO)cc3)cccc21
InChIInChI=1S/C16H13NO5/c18-9-10-4-6-11(7-5-10)12-2-1-3-13-15(12)22-16(21)17(13)8-14(19)20/h1-7,18H,8-9H2,(H,19,20)
InChIKeyDUSRSPNQUHGZNS-UHFFFAOYSA-N
XLogP1.84
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-Methoxy-benzyl)-5-methyl-3H-benzooxazol-2-one
CID 851211
ethyl 2-(5-methyl-2-oxobenzo[d]oxazol-3(2H)-yl)acetate
CID 2056744
2-[5-(3-methoxyphenyl)-2-oxo-1,3-benzoxazol-3-yl]-N-methyl-N-phenylacetamide
CID 70689088
2-[5-(4-methoxyphenyl)-2-oxo-1,3-benzoxazol-3-yl]-N-methyl-N-phenylacetamide
CID 70695397
5-Methyl-3-(2-o-tolyloxy-ethyl)-3H-benzooxazol-2-one
CID 851216
2-(2-oxo-5-phenyl-1,3-benzoxazol-3-yl)-N,N-dipropylacetamide
CID 11198965
(5-Methyl-2-oxo-benzooxazol-3-yl)-acetic acid isopropyl ester
CID 972122
3-[2-(2-methylphenoxy)ethyl]-1,3-benzoxazol-2(3H)-one
CID 2145509
3-[4-[N-(2-Methoxybenzyl)-N-methylamino]butyl]benzo[d]oxazol-2(3H)-one
CID 44249193
N-benzyl-N-methyl-2-(2-oxo-5-phenyl-1,3-benzoxazol-3-yl)acetamide
CID 70682773
N-[3-[(dimethylamino)methyl]phenyl]-N-methyl-2-(2-oxo-5-phenyl-1,3-benzoxazol-3-yl)acetamide
CID 70682774
N-methyl-2-(2-oxo-5-phenyl-1,3-benzoxazol-3-yl)-N-phenylacetamide
CID 70689086

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-(hydroxymethyl)phenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
The IUPAC name of 2-[7-[4-(hydroxymethyl)phenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid (CID 162645213) is 2-[7-[4-(hydroxymethyl)phenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid.
What is the SMILES notation for 2-[7-[4-(hydroxymethyl)phenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
The canonical SMILES for 2-[7-[4-(hydroxymethyl)phenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid is O=C(O)Cn1c(=O)oc2c(-c3ccc(CO)cc3)cccc21.
What is the InChIKey of 2-[7-[4-(hydroxymethyl)phenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
The InChIKey is DUSRSPNQUHGZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5/c18-9-10-4-6-11(7-5-10)12-2-1-3-13-15(12)22-16(21)17(13)8-14(19)20/h1-7,18H,8-9H2,(H,19,20).
What are the key properties of 2-[7-[4-(hydroxymethyl)phenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
2-[7-[4-(hydroxymethyl)phenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid has a molecular weight of 299.28 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-(hydroxymethyl)phenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid is sourced from PubChem (CID 162645213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).