(5S)-3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole

C17H16N2O5 — CID 6931937

IUPAC(5S)-3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole
SMILESCOc1ccc(C2=NO[C@H](COc3ccc([N+](=O)[O-])cc3)C2)cc1
InChIInChI=1S/C17H16N2O5/c1-22-14-6-2-12(3-7-14)17-10-16(24-18-17)11-23-15-8-4-13(5-9-15)19(20)21/h2-9,16H,10-11H2,1H3/t16-/m0/s1
InChIKeyYVQXLBJIPYSRSE-INIZCTEOSA-N
MW328.32 g/mol
LogP3.18
Rot. Bonds6

About (5S)-3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole

(5S)-3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole (PubChem CID 6931937) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is (5S)-3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5S)-3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole
PubChem CID6931937
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name(5S)-3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole
SMILESCOc1ccc(C2=NO[C@H](COc3ccc([N+](=O)[O-])cc3)C2)cc1
InChIInChI=1S/C17H16N2O5/c1-22-14-6-2-12(3-7-14)17-10-16(24-18-17)11-23-15-8-4-13(5-9-15)19(20)21/h2-9,16H,10-11H2,1H3/t16-/m0/s1
InChIKeyYVQXLBJIPYSRSE-INIZCTEOSA-N
XLogP3.18
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5S)-3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole with MolForge

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

Launch Full Analysis

Related Compounds

(5S)-5-[(4-nitrophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole
CID 945601
(5R)-5-[(4-nitrophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole
CID 945600
[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate
CID 139248789
[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 11041952
(5R)-5-(bromomethyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 99994013
2-[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile
CID 51674838
2,6-ditert-butyl-4-[5-[2-(4-nitrophenoxy)ethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenol
CID 135673962
(5R)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole
CID 71562212
5-tert-butyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole
CID 141299123
5-but-3-enyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 86058522
(5R)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 71562094
(5S)-3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole
CID 71562323

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5S)-3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole (CID 6931937) is (5S)-3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5S)-3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5S)-3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole is COc1ccc(C2=NO[C@H](COc3ccc([N+](=O)[O-])cc3)C2)cc1.
What is the InChIKey of (5S)-3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole?
The InChIKey is YVQXLBJIPYSRSE-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-22-14-6-2-12(3-7-14)17-10-16(24-18-17)11-23-15-8-4-13(5-9-15)19(20)21/h2-9,16H,10-11H2,1H3/t16-/m0/s1.
What are the key properties of (5S)-3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole?
(5S)-3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole has a molecular weight of 328.32 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 6931937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).