1,3-benzoxazol-5-yl 2-(2,4-dichlorophenoxy)propanoate

C16H11Cl2NO4 — CID 110494316

IUPAC1,3-benzoxazol-5-yl 2-(2,4-dichlorophenoxy)propanoate
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)Oc1ccc2ocnc2c1
InChIInChI=1S/C16H11Cl2NO4/c1-9(22-14-4-2-10(17)6-12(14)18)16(20)23-11-3-5-15-13(7-11)19-8-21-15/h2-9H,1H3
InChIKeyKSFPYFXVCCCSTA-UHFFFAOYSA-N
MW352.17 g/mol
LogP4.51
Rot. Bonds4

About 1,3-benzoxazol-5-yl 2-(2,4-dichlorophenoxy)propanoate

1,3-benzoxazol-5-yl 2-(2,4-dichlorophenoxy)propanoate (PubChem CID 110494316) has the molecular formula C16H11Cl2NO4 and a molecular weight of 352.17 g/mol. Its IUPAC name is 1,3-benzoxazol-5-yl 2-(2,4-dichlorophenoxy)propanoate.

Molecular Properties

Compound Name1,3-benzoxazol-5-yl 2-(2,4-dichlorophenoxy)propanoate
PubChem CID110494316
Molecular FormulaC16H11Cl2NO4
Molecular Weight352.17 g/mol
Exact Mass351.01
IUPAC Name1,3-benzoxazol-5-yl 2-(2,4-dichlorophenoxy)propanoate
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)Oc1ccc2ocnc2c1
InChIInChI=1S/C16H11Cl2NO4/c1-9(22-14-4-2-10(17)6-12(14)18)16(20)23-11-3-5-15-13(7-11)19-8-21-15/h2-9H,1H3
InChIKeyKSFPYFXVCCCSTA-UHFFFAOYSA-N
XLogP4.51
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.17
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,3-benzoxazol-5-yl 2-(2,4-dichlorophenoxy)propanoate 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

amino (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 170104927
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
5-chloro-2-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoic acid
CID 54855091
azane;2-(2,4-dichlorophenoxy)propanoic acid
CID 173303839
(2-methoxy-4-methylphenyl) 2-(2,4-dichlorophenoxy)propanoate
CID 4876645
2-(2,4-dichlorophenoxy)propanoyl chloride
CID 14303380
2-methoxyethyl 3-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoate
CID 17170828
(2-amino-2-oxoethyl) (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7862593
(2-phenylphenyl) 2-(2,4-dichlorophenoxy)propanoate
CID 5132918
1,3-benzoxazol-5-yl 2-methoxyacetate
CID 110494308
azanium 2-(2,4-dichlorophenoxy)propanoate
CID 21219600
[3-(2-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(2,4-dichlorophenoxy)propanoate
CID 5198197

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-5-yl 2-(2,4-dichlorophenoxy)propanoate?
The IUPAC name of 1,3-benzoxazol-5-yl 2-(2,4-dichlorophenoxy)propanoate (CID 110494316) is 1,3-benzoxazol-5-yl 2-(2,4-dichlorophenoxy)propanoate.
What is the SMILES notation for 1,3-benzoxazol-5-yl 2-(2,4-dichlorophenoxy)propanoate?
The canonical SMILES for 1,3-benzoxazol-5-yl 2-(2,4-dichlorophenoxy)propanoate is CC(Oc1ccc(Cl)cc1Cl)C(=O)Oc1ccc2ocnc2c1.
What is the InChIKey of 1,3-benzoxazol-5-yl 2-(2,4-dichlorophenoxy)propanoate?
The InChIKey is KSFPYFXVCCCSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2NO4/c1-9(22-14-4-2-10(17)6-12(14)18)16(20)23-11-3-5-15-13(7-11)19-8-21-15/h2-9H,1H3.
What are the key properties of 1,3-benzoxazol-5-yl 2-(2,4-dichlorophenoxy)propanoate?
1,3-benzoxazol-5-yl 2-(2,4-dichlorophenoxy)propanoate has a molecular weight of 352.17 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-5-yl 2-(2,4-dichlorophenoxy)propanoate is sourced from PubChem (CID 110494316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).