2-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]acetic acid

C13H13NO3 — CID 115084165

IUPAC2-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]acetic acid
SMILESCc1ccc(Cc2nc(CC(=O)O)co2)cc1
InChIInChI=1S/C13H13NO3/c1-9-2-4-10(5-3-9)6-12-14-11(8-17-12)7-13(15)16/h2-5,8H,6-7H2,1H3,(H,15,16)
InChIKeyMSGXUABQIUALQF-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.20
Rot. Bonds4

About 2-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]acetic acid

2-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]acetic acid (PubChem CID 115084165) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]acetic acid
PubChem CID115084165
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name2-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]acetic acid
SMILESCc1ccc(Cc2nc(CC(=O)O)co2)cc1
InChIInChI=1S/C13H13NO3/c1-9-2-4-10(5-3-9)6-12-14-11(8-17-12)7-13(15)16/h2-5,8H,6-7H2,1H3,(H,15,16)
InChIKeyMSGXUABQIUALQF-UHFFFAOYSA-N
XLogP2.20
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]propanoic acid
CID 115084172
1-[2-[(4-methoxyphenyl)methyl]-1,3-oxazol-4-yl]propan-2-one
CID 115084076
3-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]propan-1-amine
CID 115084149
2-[2-(chloromethyl)-1,3-oxazol-4-yl]acetic acid
CID 174696491
2-[2-[(2-bromophenyl)methyl]-1,3-oxazol-4-yl]acetic acid
CID 115084012
2-[2-[(3,5-dimethylphenoxy)methyl]-1,3-oxazol-4-yl]acetic acid
CID 82133006
3-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]propanoic acid
CID 115084171
2-[2-(3-methoxypropyl)-1,3-oxazol-4-yl]acetic acid
CID 115081943
2-[2-(phenoxymethyl)-1,3-oxazol-4-yl]acetic acid
CID 82128961
5-[[4-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]pyridine-2-carboxylic acid
CID 167565849
2-[(4-phenylphenyl)methyl]-1,3-oxazole-4-carboxylic acid
CID 176989464
lithium;carbanide;2-(4-methylphenyl)acetic acid
CID 161212911

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]acetic acid (CID 115084165) is 2-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]acetic acid is Cc1ccc(Cc2nc(CC(=O)O)co2)cc1.
What is the InChIKey of 2-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]acetic acid?
The InChIKey is MSGXUABQIUALQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-9-2-4-10(5-3-9)6-12-14-11(8-17-12)7-13(15)16/h2-5,8H,6-7H2,1H3,(H,15,16).
What are the key properties of 2-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]acetic acid?
2-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]acetic acid has a molecular weight of 231.25 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]acetic acid is sourced from PubChem (CID 115084165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).