2-(4-butoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylic acid

C15H17NO4 — CID 62233003

IUPAC2-(4-butoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylic acid
SMILESCCCCOc1ccc(-c2nc(C(=O)O)c(C)o2)cc1
InChIInChI=1S/C15H17NO4/c1-3-4-9-19-12-7-5-11(6-8-12)14-16-13(15(17)18)10(2)20-14/h5-8H,3-4,9H2,1-2H3,(H,17,18)
InChIKeyKAANAHAVWXMQHD-UHFFFAOYSA-N
MW275.30 g/mol
LogP3.53
Rot. Bonds6

About 2-(4-butoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylic acid

2-(4-butoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylic acid (PubChem CID 62233003) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylic acid
PubChem CID62233003
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name2-(4-butoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylic acid
SMILESCCCCOc1ccc(-c2nc(C(=O)O)c(C)o2)cc1
InChIInChI=1S/C15H17NO4/c1-3-4-9-19-12-7-5-11(6-8-12)14-16-13(15(17)18)10(2)20-14/h5-8H,3-4,9H2,1-2H3,(H,17,18)
InChIKeyKAANAHAVWXMQHD-UHFFFAOYSA-N
XLogP3.53
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-oxazole-4-carboxylic acid
CID 98018990
2-(4-chlorophenyl)-5-methyl-1,3-oxazole-4-carboxylic acid
CID 4961939
5-(4-butoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 63448625
2-[4-(3-chloropropoxy)phenyl]-4-methyl-1,3-oxazole-5-carboxylic acid
CID 59457455
[2-(4-butoxyphenyl)-4-methyl-1,3-oxazol-5-yl]methanol
CID 143299914
2-(4-bromophenoxy)ethyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7726627
2-(4-hexoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 18690347
2-(4-chlorophenoxy)ethyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7726389
2-[2-(4-butoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
CID 58979246
(E)-3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81251984
ethyl 4-(bromomethyl)-2-(4-butoxyphenyl)-1,3-oxazole-5-carboxylate
CID 143299975
2-(6-bromonaphthalen-2-yl)-5-methyl-1,3-oxazole-4-carboxylic acid
CID 115354447

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-(4-butoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylic acid (CID 62233003) is 2-(4-butoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-butoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-(4-butoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylic acid is CCCCOc1ccc(-c2nc(C(=O)O)c(C)o2)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylic acid?
The InChIKey is KAANAHAVWXMQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-3-4-9-19-12-7-5-11(6-8-12)14-16-13(15(17)18)10(2)20-14/h5-8H,3-4,9H2,1-2H3,(H,17,18).
What are the key properties of 2-(4-butoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylic acid?
2-(4-butoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylic acid has a molecular weight of 275.30 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 62233003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).