2-(4-methoxyphenyl)-5-(2-nitrophenyl)-1,3-oxazole-4-carbaldehyde

C17H12N2O5 — CID 175523717

IUPAC2-(4-methoxyphenyl)-5-(2-nitrophenyl)-1,3-oxazole-4-carbaldehyde
SMILESCOc1ccc(-c2nc(C=O)c(-c3ccccc3[N+](=O)[O-])o2)cc1
InChIInChI=1S/C17H12N2O5/c1-23-12-8-6-11(7-9-12)17-18-14(10-20)16(24-17)13-4-2-3-5-15(13)19(21)22/h2-10H,1H3
InChIKeySXIMCHSCPJJWPF-UHFFFAOYSA-N
MW324.29 g/mol
LogP3.74
Rot. Bonds5

About 2-(4-methoxyphenyl)-5-(2-nitrophenyl)-1,3-oxazole-4-carbaldehyde

2-(4-methoxyphenyl)-5-(2-nitrophenyl)-1,3-oxazole-4-carbaldehyde (PubChem CID 175523717) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-(2-nitrophenyl)-1,3-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-(2-nitrophenyl)-1,3-oxazole-4-carbaldehyde
PubChem CID175523717
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Name2-(4-methoxyphenyl)-5-(2-nitrophenyl)-1,3-oxazole-4-carbaldehyde
SMILESCOc1ccc(-c2nc(C=O)c(-c3ccccc3[N+](=O)[O-])o2)cc1
InChIInChI=1S/C17H12N2O5/c1-23-12-8-6-11(7-9-12)17-18-14(10-20)16(24-17)13-4-2-3-5-15(13)19(21)22/h2-10H,1H3
InChIKeySXIMCHSCPJJWPF-UHFFFAOYSA-N
XLogP3.74
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-5-(2-nitrophenyl)-1H-pyrazole
CID 71743082
2-(4-methoxyphenyl)-3-nitrobenzaldehyde
CID 174417742
5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,3-oxazol-4-amine
CID 14269277
5-(4-methoxyphenyl)-2-(2-nitrophenyl)-3-[3-nitro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazol-3-ium
CID 177007619
3-(4-methoxyphenyl)-4-nitro-1H-pyrrole-2-carbaldehyde
CID 10977736
2-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenolate
CID 7452517
5-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbaldehyde
CID 175523601
(2R)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)propanamide
CID 7241906
(5Z)-2-(4-methoxyphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6160434
2-(5-methoxy-2-nitrophenyl)-3,1-benzoxazin-4-one
CID 46189780
6-methoxy-1-(2-nitrophenyl)isoquinoline
CID 134913615
N-(4-methoxyphenyl)-1-(2-nitrophenyl)methanimine
CID 520164

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-(2-nitrophenyl)-1,3-oxazole-4-carbaldehyde?
The IUPAC name of 2-(4-methoxyphenyl)-5-(2-nitrophenyl)-1,3-oxazole-4-carbaldehyde (CID 175523717) is 2-(4-methoxyphenyl)-5-(2-nitrophenyl)-1,3-oxazole-4-carbaldehyde.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-(2-nitrophenyl)-1,3-oxazole-4-carbaldehyde?
The canonical SMILES for 2-(4-methoxyphenyl)-5-(2-nitrophenyl)-1,3-oxazole-4-carbaldehyde is COc1ccc(-c2nc(C=O)c(-c3ccccc3[N+](=O)[O-])o2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-(2-nitrophenyl)-1,3-oxazole-4-carbaldehyde?
The InChIKey is SXIMCHSCPJJWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O5/c1-23-12-8-6-11(7-9-12)17-18-14(10-20)16(24-17)13-4-2-3-5-15(13)19(21)22/h2-10H,1H3.
What are the key properties of 2-(4-methoxyphenyl)-5-(2-nitrophenyl)-1,3-oxazole-4-carbaldehyde?
2-(4-methoxyphenyl)-5-(2-nitrophenyl)-1,3-oxazole-4-carbaldehyde has a molecular weight of 324.29 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-(2-nitrophenyl)-1,3-oxazole-4-carbaldehyde is sourced from PubChem (CID 175523717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).