2-[2-(4-chloro-2-pyridinyl)propyl]-7-methoxy-1,3-benzoxazole-5-carboxylic acid

C17H15ClN2O4 — CID 159394184

IUPAC2-[2-(4-chloro-2-pyridinyl)propyl]-7-methoxy-1,3-benzoxazole-5-carboxylic acid
SMILESCOc1cc(C(=O)O)cc2nc(CC(C)c3cc(Cl)ccn3)oc12
InChIInChI=1S/C17H15ClN2O4/c1-9(12-8-11(18)3-4-19-12)5-15-20-13-6-10(17(21)22)7-14(23-2)16(13)24-15/h3-4,6-9H,5H2,1-2H3,(H,21,22)
InChIKeyLMMSDBWUEDFTMX-UHFFFAOYSA-N
MW346.77 g/mol
LogP3.93
Rot. Bonds5

About 2-[2-(4-chloro-2-pyridinyl)propyl]-7-methoxy-1,3-benzoxazole-5-carboxylic acid

2-[2-(4-chloro-2-pyridinyl)propyl]-7-methoxy-1,3-benzoxazole-5-carboxylic acid (PubChem CID 159394184) has the molecular formula C17H15ClN2O4 and a molecular weight of 346.77 g/mol. Its IUPAC name is 2-[2-(4-chloro-2-pyridinyl)propyl]-7-methoxy-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-chloro-2-pyridinyl)propyl]-7-methoxy-1,3-benzoxazole-5-carboxylic acid
PubChem CID159394184
Molecular FormulaC17H15ClN2O4
Molecular Weight346.77 g/mol
Exact Mass346.07
IUPAC Name2-[2-(4-chloro-2-pyridinyl)propyl]-7-methoxy-1,3-benzoxazole-5-carboxylic acid
SMILESCOc1cc(C(=O)O)cc2nc(CC(C)c3cc(Cl)ccn3)oc12
InChIInChI=1S/C17H15ClN2O4/c1-9(12-8-11(18)3-4-19-12)5-15-20-13-6-10(17(21)22)7-14(23-2)16(13)24-15/h3-4,6-9H,5H2,1-2H3,(H,21,22)
InChIKeyLMMSDBWUEDFTMX-UHFFFAOYSA-N
XLogP3.93
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-(4-chloro-2-pyridinyl)propyl]-7-methoxy-1,3-benzoxazole-5-carboxylic acid 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-[2-(4-chloro-2-pyridinyl)propyl]-7-methoxy-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 2-[2-(4-chloro-2-pyridinyl)propyl]-7-methoxy-1,3-benzoxazole-5-carboxylic acid (CID 159394184) is 2-[2-(4-chloro-2-pyridinyl)propyl]-7-methoxy-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(4-chloro-2-pyridinyl)propyl]-7-methoxy-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(4-chloro-2-pyridinyl)propyl]-7-methoxy-1,3-benzoxazole-5-carboxylic acid is COc1cc(C(=O)O)cc2nc(CC(C)c3cc(Cl)ccn3)oc12.
What is the InChIKey of 2-[2-(4-chloro-2-pyridinyl)propyl]-7-methoxy-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is LMMSDBWUEDFTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O4/c1-9(12-8-11(18)3-4-19-12)5-15-20-13-6-10(17(21)22)7-14(23-2)16(13)24-15/h3-4,6-9H,5H2,1-2H3,(H,21,22).
What are the key properties of 2-[2-(4-chloro-2-pyridinyl)propyl]-7-methoxy-1,3-benzoxazole-5-carboxylic acid?
2-[2-(4-chloro-2-pyridinyl)propyl]-7-methoxy-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 346.77 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-2-pyridinyl)propyl]-7-methoxy-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 159394184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).