(5R)-5-[(4-nitrophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole

C16H14N2O4 — CID 945600

IUPAC(5R)-5-[(4-nitrophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole
SMILESO=[N+]([O-])c1ccc(OC[C@H]2CC(c3ccccc3)=NO2)cc1
InChIInChI=1S/C16H14N2O4/c19-18(20)13-6-8-14(9-7-13)21-11-15-10-16(17-22-15)12-4-2-1-3-5-12/h1-9,15H,10-11H2/t15-/m1/s1
InChIKeyHWSCRCWCJFWZQO-OAHLLOKOSA-N
MW298.30 g/mol
LogP3.17
Rot. Bonds5

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

(5R)-5-[(4-nitrophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole (PubChem CID 945600) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is (5R)-5-[(4-nitrophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5R)-5-[(4-nitrophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole
PubChem CID945600
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name(5R)-5-[(4-nitrophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole
SMILESO=[N+]([O-])c1ccc(OC[C@H]2CC(c3ccccc3)=NO2)cc1
InChIInChI=1S/C16H14N2O4/c19-18(20)13-6-8-14(9-7-13)21-11-15-10-16(17-22-15)12-4-2-1-3-5-12/h1-9,15H,10-11H2/t15-/m1/s1
InChIKeyHWSCRCWCJFWZQO-OAHLLOKOSA-N
XLogP3.17
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-[(4-nitrophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole
CID 945601
(5S)-3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole
CID 6931937
5-(nitromethyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 12606163
[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate
CID 139248789
2,6-ditert-butyl-4-[5-[2-(4-nitrophenoxy)ethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenol
CID 135673962
[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 11390420
5-(iodomethyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 72741218
5-[(2,4-dibromophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole
CID 4970471
5-tert-butyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole
CID 141299123
[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate
CID 2815773
4-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butanal
CID 18753375
4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]benzohydrazide
CID 4244847

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(4-nitrophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5R)-5-[(4-nitrophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole (CID 945600) is (5R)-5-[(4-nitrophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5R)-5-[(4-nitrophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5R)-5-[(4-nitrophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole is O=[N+]([O-])c1ccc(OC[C@H]2CC(c3ccccc3)=NO2)cc1.
What is the InChIKey of (5R)-5-[(4-nitrophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole?
The InChIKey is HWSCRCWCJFWZQO-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H14N2O4/c19-18(20)13-6-8-14(9-7-13)21-11-15-10-16(17-22-15)12-4-2-1-3-5-12/h1-9,15H,10-11H2/t15-/m1/s1.
What are the key properties of (5R)-5-[(4-nitrophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole?
(5R)-5-[(4-nitrophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole has a molecular weight of 298.30 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(4-nitrophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 945600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).