ethyl 2-[5-(1-methylcyclohexa-2,4-dien-1-yl)-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetate

C21H23NO3 — CID 142178798

IUPACethyl 2-[5-(1-methylcyclohexa-2,4-dien-1-yl)-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2ccc(C)cc2)oc1C1(C)C=CC=CC1
InChIInChI=1S/C21H23NO3/c1-4-24-18(23)14-17-19(21(3)12-6-5-7-13-21)25-20(22-17)16-10-8-15(2)9-11-16/h5-12H,4,13-14H2,1-3H3
InChIKeyQTGHUBVRBRJRFC-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.53
Rot. Bonds5

About ethyl 2-[5-(1-methylcyclohexa-2,4-dien-1-yl)-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetate

ethyl 2-[5-(1-methylcyclohexa-2,4-dien-1-yl)-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetate (PubChem CID 142178798) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is ethyl 2-[5-(1-methylcyclohexa-2,4-dien-1-yl)-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(1-methylcyclohexa-2,4-dien-1-yl)-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetate
PubChem CID142178798
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Nameethyl 2-[5-(1-methylcyclohexa-2,4-dien-1-yl)-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2ccc(C)cc2)oc1C1(C)C=CC=CC1
InChIInChI=1S/C21H23NO3/c1-4-24-18(23)14-17-19(21(3)12-6-5-7-13-21)25-20(22-17)16-10-8-15(2)9-11-16/h5-12H,4,13-14H2,1-3H3
InChIKeyQTGHUBVRBRJRFC-UHFFFAOYSA-N
XLogP4.53
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(1-methylcyclohexa-2,4-dien-1-yl)-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetate?
The IUPAC name of ethyl 2-[5-(1-methylcyclohexa-2,4-dien-1-yl)-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetate (CID 142178798) is ethyl 2-[5-(1-methylcyclohexa-2,4-dien-1-yl)-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(1-methylcyclohexa-2,4-dien-1-yl)-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[5-(1-methylcyclohexa-2,4-dien-1-yl)-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetate is CCOC(=O)Cc1nc(-c2ccc(C)cc2)oc1C1(C)C=CC=CC1.
What is the InChIKey of ethyl 2-[5-(1-methylcyclohexa-2,4-dien-1-yl)-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetate?
The InChIKey is QTGHUBVRBRJRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-4-24-18(23)14-17-19(21(3)12-6-5-7-13-21)25-20(22-17)16-10-8-15(2)9-11-16/h5-12H,4,13-14H2,1-3H3.
What are the key properties of ethyl 2-[5-(1-methylcyclohexa-2,4-dien-1-yl)-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetate?
ethyl 2-[5-(1-methylcyclohexa-2,4-dien-1-yl)-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetate has a molecular weight of 337.42 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(1-methylcyclohexa-2,4-dien-1-yl)-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetate is sourced from PubChem (CID 142178798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).