benzyl (4S)-2-(4-butoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

C21H23NO4 — CID 46201335

IUPACbenzyl (4S)-2-(4-butoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCCCOc1ccc(C2=N[C@H](C(=O)OCc3ccccc3)CO2)cc1
InChIInChI=1S/C21H23NO4/c1-2-3-13-24-18-11-9-17(10-12-18)20-22-19(15-25-20)21(23)26-14-16-7-5-4-6-8-16/h4-12,19H,2-3,13-15H2,1H3/t19-/m0/s1
InChIKeyNCFCBGQHLSHPCN-IBGZPJMESA-N
MW353.42 g/mol
LogP3.75
Rot. Bonds8

About benzyl (4S)-2-(4-butoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

benzyl (4S)-2-(4-butoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 46201335) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is benzyl (4S)-2-(4-butoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-2-(4-butoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID46201335
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namebenzyl (4S)-2-(4-butoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCCCOc1ccc(C2=N[C@H](C(=O)OCc3ccccc3)CO2)cc1
InChIInChI=1S/C21H23NO4/c1-2-3-13-24-18-11-9-17(10-12-18)20-22-19(15-25-20)21(23)26-14-16-7-5-4-6-8-16/h4-12,19H,2-3,13-15H2,1H3/t19-/m0/s1
InChIKeyNCFCBGQHLSHPCN-IBGZPJMESA-N
XLogP3.75
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl (4S)-2-(4-butoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-2-(4-butoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of benzyl (4S)-2-(4-butoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 46201335) is benzyl (4S)-2-(4-butoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for benzyl (4S)-2-(4-butoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for benzyl (4S)-2-(4-butoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is CCCCOc1ccc(C2=N[C@H](C(=O)OCc3ccccc3)CO2)cc1.
What is the InChIKey of benzyl (4S)-2-(4-butoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is NCFCBGQHLSHPCN-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23NO4/c1-2-3-13-24-18-11-9-17(10-12-18)20-22-19(15-25-20)21(23)26-14-16-7-5-4-6-8-16/h4-12,19H,2-3,13-15H2,1H3/t19-/m0/s1.
What are the key properties of benzyl (4S)-2-(4-butoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
benzyl (4S)-2-(4-butoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-2-(4-butoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 46201335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).