ethyl 5-[4-(4-formylphenyl)phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate

C19H17NO4 — CID 25270953

IUPACethyl 5-[4-(4-formylphenyl)phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC(c2ccc(-c3ccc(C=O)cc3)cc2)C1
InChIInChI=1S/C19H17NO4/c1-2-23-19(22)17-11-18(24-20-17)16-9-7-15(8-10-16)14-5-3-13(12-21)4-6-14/h3-10,12,18H,2,11H2,1H3
InChIKeyAKVSLEKXDOQBCW-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.55
Rot. Bonds5

About ethyl 5-[4-(4-formylphenyl)phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate

ethyl 5-[4-(4-formylphenyl)phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (PubChem CID 25270953) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is ethyl 5-[4-(4-formylphenyl)phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(4-formylphenyl)phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
PubChem CID25270953
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Nameethyl 5-[4-(4-formylphenyl)phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC(c2ccc(-c3ccc(C=O)cc3)cc2)C1
InChIInChI=1S/C19H17NO4/c1-2-23-19(22)17-11-18(24-20-17)16-9-7-15(8-10-16)14-5-3-13(12-21)4-6-14/h3-10,12,18H,2,11H2,1H3
InChIKeyAKVSLEKXDOQBCW-UHFFFAOYSA-N
XLogP3.55
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(4-formylphenyl)phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[4-(4-formylphenyl)phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (CID 25270953) is ethyl 5-[4-(4-formylphenyl)phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-(4-formylphenyl)phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-(4-formylphenyl)phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is CCOC(=O)C1=NOC(c2ccc(-c3ccc(C=O)cc3)cc2)C1.
What is the InChIKey of ethyl 5-[4-(4-formylphenyl)phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The InChIKey is AKVSLEKXDOQBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-2-23-19(22)17-11-18(24-20-17)16-9-7-15(8-10-16)14-5-3-13(12-21)4-6-14/h3-10,12,18H,2,11H2,1H3.
What are the key properties of ethyl 5-[4-(4-formylphenyl)phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
ethyl 5-[4-(4-formylphenyl)phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate has a molecular weight of 323.35 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(4-formylphenyl)phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 25270953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).