4-(chloromethyl)-3,5-dimethyl-1,2-oxazole;4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid;methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate;methyl 4-hydroxybenzoate

C41H44ClN3O12 — CID 160813893

IUPAC4-(chloromethyl)-3,5-dimethyl-1,2-oxazole;4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid;methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate;methyl 4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)cc1.COC(=O)c1ccc(OCc2c(C)noc2C)cc1.Cc1noc(C)c1CCl.Cc1noc(C)c1COc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H15NO4.C13H13NO4.C8H8O3.C6H8ClNO/c1-9-13(10(2)19-15-9)8-18-12-6-4-11(5-7-12)14(16)17-3;1-8-12(9(2)18-14-8)7-17-11-5-3-10(4-6-11)13(15)16;1-11-8(10)6-2-4-7(9)5-3-6;1-4-6(3-7)5(2)9-8-4/h4-7H,8H2,1-3H3;3-6H,7H2,1-2H3,(H,15,16);2-5,9H,1H3;3H2,1-2H3
InChIKeySEQPIMRPVZZZMJ-UHFFFAOYSA-N
MW806.26 g/mol
LogP8.43
Rot. Bonds10

About 4-(chloromethyl)-3,5-dimethyl-1,2-oxazole;4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid;methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate;methyl 4-hydroxybenzoate

4-(chloromethyl)-3,5-dimethyl-1,2-oxazole;4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid;methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate;methyl 4-hydroxybenzoate (PubChem CID 160813893) has the molecular formula C41H44ClN3O12 and a molecular weight of 806.26 g/mol. Its IUPAC name is 4-(chloromethyl)-3,5-dimethyl-1,2-oxazole;4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid;methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate;methyl 4-hydroxybenzoate.

Molecular Properties

Compound Name4-(chloromethyl)-3,5-dimethyl-1,2-oxazole;4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid;methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate;methyl 4-hydroxybenzoate
PubChem CID160813893
Molecular FormulaC41H44ClN3O12
Molecular Weight806.26 g/mol
Exact Mass805.26
IUPAC Name4-(chloromethyl)-3,5-dimethyl-1,2-oxazole;4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid;methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate;methyl 4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)cc1.COC(=O)c1ccc(OCc2c(C)noc2C)cc1.Cc1noc(C)c1CCl.Cc1noc(C)c1COc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H15NO4.C13H13NO4.C8H8O3.C6H8ClNO/c1-9-13(10(2)19-15-9)8-18-12-6-4-11(5-7-12)14(16)17-3;1-8-12(9(2)18-14-8)7-17-11-5-3-10(4-6-11)13(15)16;1-11-8(10)6-2-4-7(9)5-3-6;1-4-6(3-7)5(2)9-8-4/h4-7H,8H2,1-3H3;3-6H,7H2,1-2H3,(H,15,16);2-5,9H,1H3;3H2,1-2H3
InChIKeySEQPIMRPVZZZMJ-UHFFFAOYSA-N
XLogP8.43
TPSA206.68 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.26
LogP ≤ 58.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-(chloromethyl)-3,5-dimethyl-1,2-oxazole;4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid;methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate;methyl 4-hydroxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]benzoate
CID 34754685
methyl 5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]oxymethyl]-2-methylfuran-3-carboxylate
CID 7625888
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-phenylmethanone
CID 18074313
[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2409547
(3-methoxyphenyl)methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 32713086
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-iodobenzoic acid
CID 114103458
methyl 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-2-methylpropanoate
CID 71247972
4-hydroxybenzoic acid;methyl 4-hydroxybenzoate
CID 67377011
[2-(dimethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7625862
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(2,2,2-trifluoroethyl)benzamide
CID 7535370
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-hydroxybenzoic acid
CID 10264729
[2-(methylcarbamoylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2635286

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-3,5-dimethyl-1,2-oxazole;4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid;methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate;methyl 4-hydroxybenzoate?
The IUPAC name of 4-(chloromethyl)-3,5-dimethyl-1,2-oxazole;4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid;methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate;methyl 4-hydroxybenzoate (CID 160813893) is 4-(chloromethyl)-3,5-dimethyl-1,2-oxazole;4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid;methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate;methyl 4-hydroxybenzoate.
What is the SMILES notation for 4-(chloromethyl)-3,5-dimethyl-1,2-oxazole;4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid;methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate;methyl 4-hydroxybenzoate?
The canonical SMILES for 4-(chloromethyl)-3,5-dimethyl-1,2-oxazole;4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid;methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate;methyl 4-hydroxybenzoate is COC(=O)c1ccc(O)cc1.COC(=O)c1ccc(OCc2c(C)noc2C)cc1.Cc1noc(C)c1CCl.Cc1noc(C)c1COc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(chloromethyl)-3,5-dimethyl-1,2-oxazole;4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid;methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate;methyl 4-hydroxybenzoate?
The InChIKey is SEQPIMRPVZZZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4.C13H13NO4.C8H8O3.C6H8ClNO/c1-9-13(10(2)19-15-9)8-18-12-6-4-11(5-7-12)14(16)17-3;1-8-12(9(2)18-14-8)7-17-11-5-3-10(4-6-11)13(15)16;1-11-8(10)6-2-4-7(9)5-3-6;1-4-6(3-7)5(2)9-8-4/h4-7H,8H2,1-3H3;3-6H,7H2,1-2H3,(H,15,16);2-5,9H,1H3;3H2,1-2H3.
What are the key properties of 4-(chloromethyl)-3,5-dimethyl-1,2-oxazole;4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid;methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate;methyl 4-hydroxybenzoate?
4-(chloromethyl)-3,5-dimethyl-1,2-oxazole;4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid;methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate;methyl 4-hydroxybenzoate has a molecular weight of 806.26 g/mol, XLogP of 8.43, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-3,5-dimethyl-1,2-oxazole;4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid;methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate;methyl 4-hydroxybenzoate is sourced from PubChem (CID 160813893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).