2-[(4-tert-butylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid

C19H19NO4 — CID 24966893

IUPAC2-[(4-tert-butylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid
SMILESCC(C)(C)c1ccc(OCc2nc3ccc(C(=O)O)cc3o2)cc1
InChIInChI=1S/C19H19NO4/c1-19(2,3)13-5-7-14(8-6-13)23-11-17-20-15-9-4-12(18(21)22)10-16(15)24-17/h4-10H,11H2,1-3H3,(H,21,22)
InChIKeyVEDIMQPDTJCPTL-UHFFFAOYSA-N
MW325.36 g/mol
LogP4.40
Rot. Bonds4

About 2-[(4-tert-butylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid

2-[(4-tert-butylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 24966893) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 2-[(4-tert-butylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(4-tert-butylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid
PubChem CID24966893
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name2-[(4-tert-butylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid
SMILESCC(C)(C)c1ccc(OCc2nc3ccc(C(=O)O)cc3o2)cc1
InChIInChI=1S/C19H19NO4/c1-19(2,3)13-5-7-14(8-6-13)23-11-17-20-15-9-4-12(18(21)22)10-16(15)24-17/h4-10H,11H2,1-3H3,(H,21,22)
InChIKeyVEDIMQPDTJCPTL-UHFFFAOYSA-N
XLogP4.40
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-methylpropan-2-yl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid
CID 112605925
2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 83970975
2-[[2-cyano-4-(1,1-difluoroethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195224
methyl 2-[[4-(methoxycarbonylamino)phenoxy]methyl]-1,3-benzoxazole-6-carboxylate
CID 18932089
2-[[2-cyano-4-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195162
2-[[2-cyano-3-methyl-5-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195214
4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzoic acid
CID 30029077
2-(methylsulfonylmethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358037
2-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357823
2-[(2-cyano-4-iodophenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195176
4-(1,3-benzoxazol-2-ylmethoxy)-2-methylbenzoic acid
CID 107671276
2-[(3-cyano-5-fluoro-2-pyridinyl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195196

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[(4-tert-butylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid (CID 24966893) is 2-[(4-tert-butylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[(4-tert-butylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[(4-tert-butylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid is CC(C)(C)c1ccc(OCc2nc3ccc(C(=O)O)cc3o2)cc1.
What is the InChIKey of 2-[(4-tert-butylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is VEDIMQPDTJCPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-19(2,3)13-5-7-14(8-6-13)23-11-17-20-15-9-4-12(18(21)22)10-16(15)24-17/h4-10H,11H2,1-3H3,(H,21,22).
What are the key properties of 2-[(4-tert-butylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid?
2-[(4-tert-butylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 325.36 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 24966893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).