2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid

C14H7Cl2NO3 — CID 11001318

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IUPAC2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1
InChIInChI=1S/C14H7Cl2NO3/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13/h1-6H,(H,18,19)
InChIKeyTXEIIPDJKFWEEC-UHFFFAOYSA-N
MW308.12 g/mol
LogP4.50
Rot. Bonds2

About 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid

2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 11001318) has the molecular formula C14H7Cl2NO3 and a molecular weight of 308.12 g/mol. Its IUPAC name is 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid
PubChem CID11001318
Molecular FormulaC14H7Cl2NO3
Molecular Weight308.12 g/mol
Exact Mass306.98
IUPAC Name2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1
InChIInChI=1S/C14H7Cl2NO3/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13/h1-6H,(H,18,19)
InChIKeyTXEIIPDJKFWEEC-UHFFFAOYSA-N
XLogP4.50
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.12
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Benzoxazole, 2-(3,4-dichlorophenyl)-
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2-Methyl-1,3-benzoxazole-6-carboxylic acid
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(2-{4-[3-((E)-2,4-Dichloro-phenyl)-acryloylamino]-3-fluoro-phenyl}-benzooxazol-5-yl)-acetic acid
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(2-{4-[3-((E)-3,4-Dichloro-phenyl)-acryloylamino]-3-fluoro-phenyl}-benzooxazol-5-yl)-acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid (CID 11001318) is 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid is O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1.
What is the InChIKey of 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is TXEIIPDJKFWEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2NO3/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13/h1-6H,(H,18,19).
What are the key properties of 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid?
2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 308.12 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 11001318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).