ethyl 2-chloro-4-(4-chlorophenyl)-5-(1,3-oxazol-2-yl)hexanoate

C17H19Cl2NO3 — CID 57179577

IUPACethyl 2-chloro-4-(4-chlorophenyl)-5-(1,3-oxazol-2-yl)hexanoate
SMILESCCOC(=O)C(Cl)CC(c1ccc(Cl)cc1)C(C)c1ncco1
InChIInChI=1S/C17H19Cl2NO3/c1-3-22-17(21)15(19)10-14(11(2)16-20-8-9-23-16)12-4-6-13(18)7-5-12/h4-9,11,14-15H,3,10H2,1-2H3
InChIKeyRVDUIBZQTJGADE-UHFFFAOYSA-N
MW356.25 g/mol
LogP4.78
Rot. Bonds7

About ethyl 2-chloro-4-(4-chlorophenyl)-5-(1,3-oxazol-2-yl)hexanoate

ethyl 2-chloro-4-(4-chlorophenyl)-5-(1,3-oxazol-2-yl)hexanoate (PubChem CID 57179577) has the molecular formula C17H19Cl2NO3 and a molecular weight of 356.25 g/mol. Its IUPAC name is ethyl 2-chloro-4-(4-chlorophenyl)-5-(1,3-oxazol-2-yl)hexanoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-(4-chlorophenyl)-5-(1,3-oxazol-2-yl)hexanoate
PubChem CID57179577
Molecular FormulaC17H19Cl2NO3
Molecular Weight356.25 g/mol
Exact Mass355.07
IUPAC Nameethyl 2-chloro-4-(4-chlorophenyl)-5-(1,3-oxazol-2-yl)hexanoate
SMILESCCOC(=O)C(Cl)CC(c1ccc(Cl)cc1)C(C)c1ncco1
InChIInChI=1S/C17H19Cl2NO3/c1-3-22-17(21)15(19)10-14(11(2)16-20-8-9-23-16)12-4-6-13(18)7-5-12/h4-9,11,14-15H,3,10H2,1-2H3
InChIKeyRVDUIBZQTJGADE-UHFFFAOYSA-N
XLogP4.78
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-(1,3-oxazol-2-yl)hexan-1-ol
CID 57269695
ethyl 2-(1,3-oxazol-2-yl)-5-phenylhexanoate
CID 69006801
ethyl (2R,3R)-3-(4-chlorophenyl)-2,3-dihydroxypropanoate
CID 102298817
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl (2R)-2-amino-2-(4-chlorophenyl)acetate
CID 31882254
ethyl (2S)-2-amino-2-(4-chlorophenyl)acetate
CID 31882253
ethyl (2R)-2-(6-chloro-3-pyridinyl)propanoate
CID 124564561
ethyl 3-(5-chloro-2-pyridinyl)-2,3-dihydroxypropanoate
CID 171865586
ethyl (2R)-2-[[(2S)-2-chloro-2-(4-chlorophenyl)acetyl]amino]-2-phenylacetate
CID 101040228
ethyl 2-(8-chlorothianthren-2-yl)propanoate
CID 54439856
ethyl 2-(7-chlorothianthren-2-yl)propanoate
CID 54242124
triethyl (2R)-2-(4-chlorophenyl)propane-1,1,1-tricarboxylate
CID 11559746

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-(4-chlorophenyl)-5-(1,3-oxazol-2-yl)hexanoate?
The IUPAC name of ethyl 2-chloro-4-(4-chlorophenyl)-5-(1,3-oxazol-2-yl)hexanoate (CID 57179577) is ethyl 2-chloro-4-(4-chlorophenyl)-5-(1,3-oxazol-2-yl)hexanoate.
What is the SMILES notation for ethyl 2-chloro-4-(4-chlorophenyl)-5-(1,3-oxazol-2-yl)hexanoate?
The canonical SMILES for ethyl 2-chloro-4-(4-chlorophenyl)-5-(1,3-oxazol-2-yl)hexanoate is CCOC(=O)C(Cl)CC(c1ccc(Cl)cc1)C(C)c1ncco1.
What is the InChIKey of ethyl 2-chloro-4-(4-chlorophenyl)-5-(1,3-oxazol-2-yl)hexanoate?
The InChIKey is RVDUIBZQTJGADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2NO3/c1-3-22-17(21)15(19)10-14(11(2)16-20-8-9-23-16)12-4-6-13(18)7-5-12/h4-9,11,14-15H,3,10H2,1-2H3.
What are the key properties of ethyl 2-chloro-4-(4-chlorophenyl)-5-(1,3-oxazol-2-yl)hexanoate?
ethyl 2-chloro-4-(4-chlorophenyl)-5-(1,3-oxazol-2-yl)hexanoate has a molecular weight of 356.25 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-(4-chlorophenyl)-5-(1,3-oxazol-2-yl)hexanoate is sourced from PubChem (CID 57179577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).