methyl 4-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)benzoate

C13H15NO3 — CID 101417790

IUPACmethyl 4-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)benzoate
SMILESCCC1COC(c2ccc(C(=O)OC)cc2)=N1
InChIInChI=1S/C13H15NO3/c1-3-11-8-17-12(14-11)9-4-6-10(7-5-9)13(15)16-2/h4-7,11H,3,8H2,1-2H3
InChIKeyKVPJCMVRXFIBMA-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.03
Rot. Bonds3

About methyl 4-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)benzoate

methyl 4-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)benzoate (PubChem CID 101417790) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 4-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)benzoate
PubChem CID101417790
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namemethyl 4-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)benzoate
SMILESCCC1COC(c2ccc(C(=O)OC)cc2)=N1
InChIInChI=1S/C13H15NO3/c1-3-11-8-17-12(14-11)9-4-6-10(7-5-9)13(15)16-2/h4-7,11H,3,8H2,1-2H3
InChIKeyKVPJCMVRXFIBMA-UHFFFAOYSA-N
XLogP2.03
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Benzoylcholine chloride
CID 76298
4-Methyl-2-phenyl-2-oxazoline-5-one
CID 495826
2-Dimethylaminoethyl benzoate
CID 75158
Benzoylcholine
CID 16632
Ethanaminium, 2-(benzoyloxy)-N,N,N-trimethyl-, iodide (1:1)
CID 87143
Benzoic acid, 2-(diethylamino)ethyl ester
CID 17390
Methyl 4-[(hydroxyimino)methyl]benzoate
CID 6906289
Methyl (S)-(+)-4,5-dihydro-2-phenyl-4-oxazolecarboxylate
CID 11074512
4-Isopropyl-2-phenyl-2-oxazoline-5-one
CID 339098
Methyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 3609401
p-Toluic acid, 2-(diethylamino)ethyl ester, hydrochloride
CID 214817
Benzoylcholine Bromide
CID 22495099

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)benzoate?
The IUPAC name of methyl 4-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)benzoate (CID 101417790) is methyl 4-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)benzoate.
What is the SMILES notation for methyl 4-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)benzoate?
The canonical SMILES for methyl 4-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)benzoate is CCC1COC(c2ccc(C(=O)OC)cc2)=N1.
What is the InChIKey of methyl 4-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)benzoate?
The InChIKey is KVPJCMVRXFIBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-11-8-17-12(14-11)9-4-6-10(7-5-9)13(15)16-2/h4-7,11H,3,8H2,1-2H3.
What are the key properties of methyl 4-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)benzoate?
methyl 4-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)benzoate has a molecular weight of 233.27 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)benzoate is sourced from PubChem (CID 101417790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).