3-[4-[2-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]prop-2-enal

C22H21NO3 — CID 54477659

IUPAC3-[4-[2-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]prop-2-enal
SMILESCc1cccc(-c2nc(CCOc3ccc(C=CC=O)cc3)c(C)o2)c1
InChIInChI=1S/C22H21NO3/c1-16-5-3-7-19(15-16)22-23-21(17(2)26-22)12-14-25-20-10-8-18(9-11-20)6-4-13-24/h3-11,13,15H,12,14H2,1-2H3
InChIKeyXMSMHJZFEXCRRL-UHFFFAOYSA-N
MW347.41 g/mol
LogP4.79
Rot. Bonds7

About 3-[4-[2-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]prop-2-enal

3-[4-[2-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]prop-2-enal (PubChem CID 54477659) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is 3-[4-[2-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]prop-2-enal.

Molecular Properties

Compound Name3-[4-[2-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]prop-2-enal
PubChem CID54477659
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name3-[4-[2-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]prop-2-enal
SMILESCc1cccc(-c2nc(CCOc3ccc(C=CC=O)cc3)c(C)o2)c1
InChIInChI=1S/C22H21NO3/c1-16-5-3-7-19(15-16)22-23-21(17(2)26-22)12-14-25-20-10-8-18(9-11-20)6-4-13-24/h3-11,13,15H,12,14H2,1-2H3
InChIKeyXMSMHJZFEXCRRL-UHFFFAOYSA-N
XLogP4.79
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[4-[2-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]prop-2-enoate
CID 86751224
(E)-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]prop-2-enal
CID 10980111
methyl 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoate
CID 54227540
(E)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]phenyl]prop-2-enal
CID 19965609
2,2-dimethyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 59948194
3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanal
CID 58977434
4-[2-[5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-oxazol-4-yl]ethoxy]benzaldehyde
CID 10716348
(Z)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-methylsulfanylprop-2-enoic acid
CID 15230617
4-[2-[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]benzaldehyde
CID 10758402
3-[2-(methoxymethoxy)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoic acid
CID 139706521
S-[(Z)-3-amino-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-3-oxoprop-1-en-2-yl] methanethioate;ethane
CID 143214888
ethane;[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methanamine
CID 91034363

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]prop-2-enal?
The IUPAC name of 3-[4-[2-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]prop-2-enal (CID 54477659) is 3-[4-[2-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]prop-2-enal.
What is the SMILES notation for 3-[4-[2-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]prop-2-enal?
The canonical SMILES for 3-[4-[2-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]prop-2-enal is Cc1cccc(-c2nc(CCOc3ccc(C=CC=O)cc3)c(C)o2)c1.
What is the InChIKey of 3-[4-[2-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]prop-2-enal?
The InChIKey is XMSMHJZFEXCRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c1-16-5-3-7-19(15-16)22-23-21(17(2)26-22)12-14-25-20-10-8-18(9-11-20)6-4-13-24/h3-11,13,15H,12,14H2,1-2H3.
What are the key properties of 3-[4-[2-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]prop-2-enal?
3-[4-[2-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]prop-2-enal has a molecular weight of 347.41 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]prop-2-enal is sourced from PubChem (CID 54477659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).