prop-2-ynyl 2-(4-chlorophenyl)-1,3-benzoxazole-5-carboxylate

C17H10ClNO3 — CID 95909349

IUPACprop-2-ynyl 2-(4-chlorophenyl)-1,3-benzoxazole-5-carboxylate
SMILESC#CCOC(=O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C17H10ClNO3/c1-2-9-21-17(20)12-5-8-15-14(10-12)19-16(22-15)11-3-6-13(18)7-4-11/h1,3-8,10H,9H2
InChIKeyLIWNTUAJXADCMM-UHFFFAOYSA-N
MW311.72 g/mol
LogP3.94
Rot. Bonds3

About prop-2-ynyl 2-(4-chlorophenyl)-1,3-benzoxazole-5-carboxylate

prop-2-ynyl 2-(4-chlorophenyl)-1,3-benzoxazole-5-carboxylate (PubChem CID 95909349) has the molecular formula C17H10ClNO3 and a molecular weight of 311.72 g/mol. Its IUPAC name is prop-2-ynyl 2-(4-chlorophenyl)-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 2-(4-chlorophenyl)-1,3-benzoxazole-5-carboxylate
PubChem CID95909349
Molecular FormulaC17H10ClNO3
Molecular Weight311.72 g/mol
Exact Mass311.03
IUPAC Nameprop-2-ynyl 2-(4-chlorophenyl)-1,3-benzoxazole-5-carboxylate
SMILESC#CCOC(=O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C17H10ClNO3/c1-2-9-21-17(20)12-5-8-15-14(10-12)19-16(22-15)11-3-6-13(18)7-4-11/h1,3-8,10H,9H2
InChIKeyLIWNTUAJXADCMM-UHFFFAOYSA-N
XLogP3.94
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.72
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze prop-2-ynyl 2-(4-chlorophenyl)-1,3-benzoxazole-5-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

prop-2-ynyl 2-pyridin-3-yl-1,3-benzoxazole-5-carboxylate
CID 95909353
prop-2-ynyl 2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole-5-carboxylate
CID 91681380
2-(4-chlorophenyl)-1,3-benzoxazole-5-carboxamide
CID 67331843
2-(4-chlorophenyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide
CID 53237443
2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetic acid;methane
CID 66706315
2-(4-hydroxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 136693571
methyl 2-[4-(bromomethyl)phenyl]-1,3-benzoxazole-5-carboxylate
CID 23459189
prop-2-ynyl 3-(6-nitro-1,3-benzoxazol-2-yl)benzoate
CID 95911828
octyl 2-(4-decoxyphenyl)-1,3-benzoxazole-5-carboxylate
CID 19795413
2-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazole-5-carboxylic acid
CID 11688381
4-(5-amino-1,3-benzoxazol-2-yl)benzoic acid
CID 45361799
4-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]aniline
CID 67334689

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-(4-chlorophenyl)-1,3-benzoxazole-5-carboxylate?
The IUPAC name of prop-2-ynyl 2-(4-chlorophenyl)-1,3-benzoxazole-5-carboxylate (CID 95909349) is prop-2-ynyl 2-(4-chlorophenyl)-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for prop-2-ynyl 2-(4-chlorophenyl)-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for prop-2-ynyl 2-(4-chlorophenyl)-1,3-benzoxazole-5-carboxylate is C#CCOC(=O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1.
What is the InChIKey of prop-2-ynyl 2-(4-chlorophenyl)-1,3-benzoxazole-5-carboxylate?
The InChIKey is LIWNTUAJXADCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClNO3/c1-2-9-21-17(20)12-5-8-15-14(10-12)19-16(22-15)11-3-6-13(18)7-4-11/h1,3-8,10H,9H2.
What are the key properties of prop-2-ynyl 2-(4-chlorophenyl)-1,3-benzoxazole-5-carboxylate?
prop-2-ynyl 2-(4-chlorophenyl)-1,3-benzoxazole-5-carboxylate has a molecular weight of 311.72 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-(4-chlorophenyl)-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 95909349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).