2-[3-(3,5-dimethylphenyl)-2,1-benzoxazol-5-yl]-3-methylcyclopropane-1-carboxylic acid

C20H19NO3 — CID 169143827

IUPAC2-[3-(3,5-dimethylphenyl)-2,1-benzoxazol-5-yl]-3-methylcyclopropane-1-carboxylic acid
SMILESCc1cc(C)cc(-c2onc3ccc(C4C(C)C4C(=O)O)cc23)c1
InChIInChI=1S/C20H19NO3/c1-10-6-11(2)8-14(7-10)19-15-9-13(4-5-16(15)21-24-19)17-12(3)18(17)20(22)23/h4-9,12,17-18H,1-3H3,(H,22,23)
InChIKeyKRBNSXWXMQMSJI-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.55
Rot. Bonds3

About 2-[3-(3,5-dimethylphenyl)-2,1-benzoxazol-5-yl]-3-methylcyclopropane-1-carboxylic acid

2-[3-(3,5-dimethylphenyl)-2,1-benzoxazol-5-yl]-3-methylcyclopropane-1-carboxylic acid (PubChem CID 169143827) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylphenyl)-2,1-benzoxazol-5-yl]-3-methylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(3,5-dimethylphenyl)-2,1-benzoxazol-5-yl]-3-methylcyclopropane-1-carboxylic acid
PubChem CID169143827
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name2-[3-(3,5-dimethylphenyl)-2,1-benzoxazol-5-yl]-3-methylcyclopropane-1-carboxylic acid
SMILESCc1cc(C)cc(-c2onc3ccc(C4C(C)C4C(=O)O)cc23)c1
InChIInChI=1S/C20H19NO3/c1-10-6-11(2)8-14(7-10)19-15-9-13(4-5-16(15)21-24-19)17-12(3)18(17)20(22)23/h4-9,12,17-18H,1-3H3,(H,22,23)
InChIKeyKRBNSXWXMQMSJI-UHFFFAOYSA-N
XLogP4.55
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylphenyl)-2,1-benzoxazol-5-yl]-3-methylcyclopropane-1-carboxylic acid?
The IUPAC name of 2-[3-(3,5-dimethylphenyl)-2,1-benzoxazol-5-yl]-3-methylcyclopropane-1-carboxylic acid (CID 169143827) is 2-[3-(3,5-dimethylphenyl)-2,1-benzoxazol-5-yl]-3-methylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(3,5-dimethylphenyl)-2,1-benzoxazol-5-yl]-3-methylcyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[3-(3,5-dimethylphenyl)-2,1-benzoxazol-5-yl]-3-methylcyclopropane-1-carboxylic acid is Cc1cc(C)cc(-c2onc3ccc(C4C(C)C4C(=O)O)cc23)c1.
What is the InChIKey of 2-[3-(3,5-dimethylphenyl)-2,1-benzoxazol-5-yl]-3-methylcyclopropane-1-carboxylic acid?
The InChIKey is KRBNSXWXMQMSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-10-6-11(2)8-14(7-10)19-15-9-13(4-5-16(15)21-24-19)17-12(3)18(17)20(22)23/h4-9,12,17-18H,1-3H3,(H,22,23).
What are the key properties of 2-[3-(3,5-dimethylphenyl)-2,1-benzoxazol-5-yl]-3-methylcyclopropane-1-carboxylic acid?
2-[3-(3,5-dimethylphenyl)-2,1-benzoxazol-5-yl]-3-methylcyclopropane-1-carboxylic acid has a molecular weight of 321.38 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylphenyl)-2,1-benzoxazol-5-yl]-3-methylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 169143827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).