4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-(4-methyl-3,5-dinitrophenyl)-1,2-oxazole-3-carboxamide

C21H20N4O7 — CID 19490574

IUPAC4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-(4-methyl-3,5-dinitrophenyl)-1,2-oxazole-3-carboxamide
SMILESCc1cccc(OCc2c(C(=O)Nc3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)noc2C)c1C
InChIInChI=1S/C21H20N4O7/c1-11-6-5-7-19(12(11)2)31-10-16-14(4)32-23-20(16)21(26)22-15-8-17(24(27)28)13(3)18(9-15)25(29)30/h5-9H,10H2,1-4H3,(H,22,26)
InChIKeyBPZZWGAJXZUXBO-UHFFFAOYSA-N
MW440.41 g/mol
LogP4.56
Rot. Bonds7

About 4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-(4-methyl-3,5-dinitrophenyl)-1,2-oxazole-3-carboxamide

4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-(4-methyl-3,5-dinitrophenyl)-1,2-oxazole-3-carboxamide (PubChem CID 19490574) has the molecular formula C21H20N4O7 and a molecular weight of 440.41 g/mol. Its IUPAC name is 4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-(4-methyl-3,5-dinitrophenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-(4-methyl-3,5-dinitrophenyl)-1,2-oxazole-3-carboxamide
PubChem CID19490574
Molecular FormulaC21H20N4O7
Molecular Weight440.41 g/mol
Exact Mass440.13
IUPAC Name4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-(4-methyl-3,5-dinitrophenyl)-1,2-oxazole-3-carboxamide
SMILESCc1cccc(OCc2c(C(=O)Nc3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)noc2C)c1C
InChIInChI=1S/C21H20N4O7/c1-11-6-5-7-19(12(11)2)31-10-16-14(4)32-23-20(16)21(26)22-15-8-17(24(27)28)13(3)18(9-15)25(29)30/h5-9H,10H2,1-4H3,(H,22,26)
InChIKeyBPZZWGAJXZUXBO-UHFFFAOYSA-N
XLogP4.56
TPSA150.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-[(2,4-difluorophenoxy)methyl]-5-methyl-N-(4-methyl-3,5-dinitrophenyl)-1,2-oxazole-3-carboxamide
CID 19484018
4-[(2,3-dimethylphenoxy)methyl]-N-(3-methoxyphenyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 19490451
4-[(2,3-dimethylphenoxy)methyl]-N-(4-ethylphenyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 19490449
4-[(2,3-dimethylphenoxy)methyl]-N-(1,3-dimethylpyrazol-4-yl)-5-methyl-1,2-oxazole-3-carboxamide
CID 19490652
N-(2,4-dichlorophenyl)-4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19490378
4-[(2,3-dimethylphenoxy)methyl]-N-(2-methoxyethyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 19490600
4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-[3-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 19490520
4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 19490391
4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 19490517
N-[2-(difluoromethoxy)-5-methylphenyl]-4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19490554
N-(1-benzyl-1,2,4-triazol-3-yl)-4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19490591
N-(4-methoxyphenyl)-5-methyl-4-[(2-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19443003

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-(4-methyl-3,5-dinitrophenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of 4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-(4-methyl-3,5-dinitrophenyl)-1,2-oxazole-3-carboxamide (CID 19490574) is 4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-(4-methyl-3,5-dinitrophenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-(4-methyl-3,5-dinitrophenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for 4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-(4-methyl-3,5-dinitrophenyl)-1,2-oxazole-3-carboxamide is Cc1cccc(OCc2c(C(=O)Nc3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)noc2C)c1C.
What is the InChIKey of 4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-(4-methyl-3,5-dinitrophenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is BPZZWGAJXZUXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O7/c1-11-6-5-7-19(12(11)2)31-10-16-14(4)32-23-20(16)21(26)22-15-8-17(24(27)28)13(3)18(9-15)25(29)30/h5-9H,10H2,1-4H3,(H,22,26).
What are the key properties of 4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-(4-methyl-3,5-dinitrophenyl)-1,2-oxazole-3-carboxamide?
4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-(4-methyl-3,5-dinitrophenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 440.41 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-(4-methyl-3,5-dinitrophenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19490574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).