N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2,4-dinitrobenzamide

C22H16N4O7 — CID 3116207

IUPACN-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2,4-dinitrobenzamide
SMILESCCOc1ccc(-c2nc3cc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])ccc3o2)cc1
InChIInChI=1S/C22H16N4O7/c1-2-32-16-7-3-13(4-8-16)22-24-18-11-14(5-10-20(18)33-22)23-21(27)17-9-6-15(25(28)29)12-19(17)26(30)31/h3-12H,2H2,1H3,(H,23,27)
InChIKeyBVCAJEYIWLRWJR-UHFFFAOYSA-N
MW448.39 g/mol
LogP4.96
Rot. Bonds7

About N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2,4-dinitrobenzamide

N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2,4-dinitrobenzamide (PubChem CID 3116207) has the molecular formula C22H16N4O7 and a molecular weight of 448.39 g/mol. Its IUPAC name is N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2,4-dinitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2,4-dinitrobenzamide
PubChem CID3116207
Molecular FormulaC22H16N4O7
Molecular Weight448.39 g/mol
Exact Mass448.10
IUPAC NameN-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2,4-dinitrobenzamide
SMILESCCOc1ccc(-c2nc3cc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])ccc3o2)cc1
InChIInChI=1S/C22H16N4O7/c1-2-32-16-7-3-13(4-8-16)22-24-18-11-14(5-10-20(18)33-22)23-21(27)17-9-6-15(25(28)29)12-19(17)26(30)31/h3-12H,2H2,1H3,(H,23,27)
InChIKeyBVCAJEYIWLRWJR-UHFFFAOYSA-N
XLogP4.96
TPSA150.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 54.96
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

N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide
CID 1363321
N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methyl-4-nitrobenzamide
CID 4502885
2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]-4-nitrobenzamide
CID 23095989
(E)-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 6134715
4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide
CID 1215968
2-chloro-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
CID 1370148
4-nitro-N-[4-(5-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3331764
N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,4-dinitrobenzamide
CID 135814631
3-bromo-4-ethoxy-N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 23989690
2-chloro-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-5-nitrobenzamide
CID 2173634
2-chloro-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
CID 17092603
N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide
CID 2277168

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2,4-dinitrobenzamide?
The IUPAC name of N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2,4-dinitrobenzamide (CID 3116207) is N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2,4-dinitrobenzamide.
What is the SMILES notation for N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2,4-dinitrobenzamide?
The canonical SMILES for N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2,4-dinitrobenzamide is CCOc1ccc(-c2nc3cc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])ccc3o2)cc1.
What is the InChIKey of N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2,4-dinitrobenzamide?
The InChIKey is BVCAJEYIWLRWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O7/c1-2-32-16-7-3-13(4-8-16)22-24-18-11-14(5-10-20(18)33-22)23-21(27)17-9-6-15(25(28)29)12-19(17)26(30)31/h3-12H,2H2,1H3,(H,23,27).
What are the key properties of N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2,4-dinitrobenzamide?
N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2,4-dinitrobenzamide has a molecular weight of 448.39 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2,4-dinitrobenzamide is sourced from PubChem (CID 3116207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).