propan-2-yl 3-[[4-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)phenoxy]methyl]cyclohexane-1-carboxylate

C22H26ClNO5 — CID 142610705

IUPACpropan-2-yl 3-[[4-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)phenoxy]methyl]cyclohexane-1-carboxylate
SMILESCc1noc(-c2ccc(OCC3CCCC(C(=O)OC(C)C)C3)cc2)c1C(=O)Cl
InChIInChI=1S/C22H26ClNO5/c1-13(2)28-22(26)17-6-4-5-15(11-17)12-27-18-9-7-16(8-10-18)20-19(21(23)25)14(3)24-29-20/h7-10,13,15,17H,4-6,11-12H2,1-3H3
InChIKeyZGRYEUBKBSYLKN-UHFFFAOYSA-N
MW419.91 g/mol
LogP5.17
Rot. Bonds7

About propan-2-yl 3-[[4-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)phenoxy]methyl]cyclohexane-1-carboxylate

propan-2-yl 3-[[4-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)phenoxy]methyl]cyclohexane-1-carboxylate (PubChem CID 142610705) has the molecular formula C22H26ClNO5 and a molecular weight of 419.91 g/mol. Its IUPAC name is propan-2-yl 3-[[4-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)phenoxy]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[[4-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)phenoxy]methyl]cyclohexane-1-carboxylate
PubChem CID142610705
Molecular FormulaC22H26ClNO5
Molecular Weight419.91 g/mol
Exact Mass419.15
IUPAC Namepropan-2-yl 3-[[4-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)phenoxy]methyl]cyclohexane-1-carboxylate
SMILESCc1noc(-c2ccc(OCC3CCCC(C(=O)OC(C)C)C3)cc2)c1C(=O)Cl
InChIInChI=1S/C22H26ClNO5/c1-13(2)28-22(26)17-6-4-5-15(11-17)12-27-18-9-7-16(8-10-18)20-19(21(23)25)14(3)24-29-20/h7-10,13,15,17H,4-6,11-12H2,1-3H3
InChIKeyZGRYEUBKBSYLKN-UHFFFAOYSA-N
XLogP5.17
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[4-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)phenoxy]methyl]cyclohexane-1-carboxylate?
The IUPAC name of propan-2-yl 3-[[4-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)phenoxy]methyl]cyclohexane-1-carboxylate (CID 142610705) is propan-2-yl 3-[[4-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)phenoxy]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for propan-2-yl 3-[[4-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)phenoxy]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for propan-2-yl 3-[[4-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)phenoxy]methyl]cyclohexane-1-carboxylate is Cc1noc(-c2ccc(OCC3CCCC(C(=O)OC(C)C)C3)cc2)c1C(=O)Cl.
What is the InChIKey of propan-2-yl 3-[[4-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)phenoxy]methyl]cyclohexane-1-carboxylate?
The InChIKey is ZGRYEUBKBSYLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO5/c1-13(2)28-22(26)17-6-4-5-15(11-17)12-27-18-9-7-16(8-10-18)20-19(21(23)25)14(3)24-29-20/h7-10,13,15,17H,4-6,11-12H2,1-3H3.
What are the key properties of propan-2-yl 3-[[4-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)phenoxy]methyl]cyclohexane-1-carboxylate?
propan-2-yl 3-[[4-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)phenoxy]methyl]cyclohexane-1-carboxylate has a molecular weight of 419.91 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[4-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)phenoxy]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 142610705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).