2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate

C14H6Cl2NO3- — CID 71772370

IUPAC2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
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)/p-1
InChIKeyTXEIIPDJKFWEEC-UHFFFAOYSA-M
MW307.11 g/mol
LogP3.17
Rot. Bonds2

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

2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate (PubChem CID 71772370) has the molecular formula C14H6Cl2NO3- and a molecular weight of 307.11 g/mol. Its IUPAC name is 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Name2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
PubChem CID71772370
Molecular FormulaC14H6Cl2NO3-
Molecular Weight307.11 g/mol
Exact Mass305.97
IUPAC Name2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
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)/p-1
InChIKeyTXEIIPDJKFWEEC-UHFFFAOYSA-M
XLogP3.17
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.11
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
The IUPAC name of 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate (CID 71772370) is 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
The canonical SMILES for 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate is O=C([O-])c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1.
What is the InChIKey of 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
The InChIKey is TXEIIPDJKFWEEC-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate has a molecular weight of 307.11 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 71772370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).