ethyl 3-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,2-oxazole-5-carboxylate

C18H21NO5 — CID 46897680

IUPACethyl 3-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1onc(-c2ccc(OCC(C)C)c(C=O)c2)c1C
InChIInChI=1S/C18H21NO5/c1-5-22-18(21)17-12(4)16(19-24-17)13-6-7-15(14(8-13)9-20)23-10-11(2)3/h6-9,11H,5,10H2,1-4H3
InChIKeyCCEUYKNAFYEZAK-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.67
Rot. Bonds7

About ethyl 3-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,2-oxazole-5-carboxylate

ethyl 3-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,2-oxazole-5-carboxylate (PubChem CID 46897680) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is ethyl 3-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,2-oxazole-5-carboxylate
PubChem CID46897680
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Nameethyl 3-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1onc(-c2ccc(OCC(C)C)c(C=O)c2)c1C
InChIInChI=1S/C18H21NO5/c1-5-22-18(21)17-12(4)16(19-24-17)13-6-7-15(14(8-13)9-20)23-10-11(2)3/h6-9,11H,5,10H2,1-4H3
InChIKeyCCEUYKNAFYEZAK-UHFFFAOYSA-N
XLogP3.67
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2,5-bis[3,4-bis(2-methylpropoxy)phenyl]benzene-1,4-dicarboxylate
CID 22146246
2-(2-methylpropoxy)-5-phenylbenzaldehyde
CID 54795057
2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid;methanamine
CID 54588797
ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-3-carboxylate
CID 68702096
ethyl 5-[4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169399278
ethyl 3-formyl-4-trimethylsilyloxybenzoate
CID 167723908
ethyl 4-[3-cyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole-2-carboxylate
CID 175364494
ethyl 5-[2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400116
ethyl 5-[5-bromo-2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400360
ethyl 2-[3-formyloxy-4-(2-methylpropoxy)phenyl]-1,3-thiazole-5-carboxylate
CID 51347664
3-formyl-4-(2-methylpropoxy)benzonitrile
CID 66553606
ethyl 3-(4-methylsulfonylphenyl)-4-nitro-1,2-oxazole-5-carboxylate
CID 57496378

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,2-oxazole-5-carboxylate (CID 46897680) is ethyl 3-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,2-oxazole-5-carboxylate is CCOC(=O)c1onc(-c2ccc(OCC(C)C)c(C=O)c2)c1C.
What is the InChIKey of ethyl 3-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,2-oxazole-5-carboxylate?
The InChIKey is CCEUYKNAFYEZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-5-22-18(21)17-12(4)16(19-24-17)13-6-7-15(14(8-13)9-20)23-10-11(2)3/h6-9,11H,5,10H2,1-4H3.
What are the key properties of ethyl 3-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,2-oxazole-5-carboxylate?
ethyl 3-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,2-oxazole-5-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 46897680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).