[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate

C18H16N2O6 — CID 2815773

IUPAC[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate
SMILESCOc1ccccc1C1=NOC(COC(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C18H16N2O6/c1-24-17-5-3-2-4-15(17)16-10-14(26-19-16)11-25-18(21)12-6-8-13(9-7-12)20(22)23/h2-9,14H,10-11H2,1H3
InChIKeyWAHWAVDUMOEKLY-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.95
Rot. Bonds6

About [3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate

[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate (PubChem CID 2815773) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is [3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate.

Molecular Properties

Compound Name[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate
PubChem CID2815773
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Name[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate
SMILESCOc1ccccc1C1=NOC(COC(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C18H16N2O6/c1-24-17-5-3-2-4-15(17)16-10-14(26-19-16)11-25-18(21)12-6-8-13(9-7-12)20(22)23/h2-9,14H,10-11H2,1H3
InChIKeyWAHWAVDUMOEKLY-UHFFFAOYSA-N
XLogP2.95
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate 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

[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate
CID 139248789
(5R)-5-(bromomethyl)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 99994007
[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 3,4,5-trimethoxybenzoate
CID 1256400
ethyl 4-[[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate
CID 42790386
[(2R)-oxolan-2-yl]methyl 4-nitrobenzoate
CID 36688887
N-benzyl-4-fluoro-N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
CID 42789979
2-[2-[5-(acetyloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]acetic acid
CID 15440092
[(5S)-5-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]methyl 4-nitrobenzoate
CID 163240154
4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid
CID 92601426
(5S)-3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole
CID 6931937
(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

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate?
The IUPAC name of [3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate (CID 2815773) is [3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate.
What is the SMILES notation for [3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate?
The canonical SMILES for [3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate is COc1ccccc1C1=NOC(COC(=O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of [3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate?
The InChIKey is WAHWAVDUMOEKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6/c1-24-17-5-3-2-4-15(17)16-10-14(26-19-16)11-25-18(21)12-6-8-13(9-7-12)20(22)23/h2-9,14H,10-11H2,1H3.
What are the key properties of [3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate?
[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate has a molecular weight of 356.33 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate is sourced from PubChem (CID 2815773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).