N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-ethoxy-3-nitrobenzamide

C24H21N3O5 — CID 2235080

IUPACN-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc3oc(-c4cc(C)cc(C)c4)nc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H21N3O5/c1-4-31-22-7-5-16(12-20(22)27(29)30)23(28)25-18-6-8-21-19(13-18)26-24(32-21)17-10-14(2)9-15(3)11-17/h5-13H,4H2,1-3H3,(H,25,28)
InChIKeyHGBCSUZSSZUVRO-UHFFFAOYSA-N
MW431.45 g/mol
LogP5.67
Rot. Bonds6

About N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-ethoxy-3-nitrobenzamide

N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-ethoxy-3-nitrobenzamide (PubChem CID 2235080) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-ethoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-ethoxy-3-nitrobenzamide
PubChem CID2235080
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC NameN-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc3oc(-c4cc(C)cc(C)c4)nc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H21N3O5/c1-4-31-22-7-5-16(12-20(22)27(29)30)23(28)25-18-6-8-21-19(13-18)26-24(32-21)17-10-14(2)9-15(3)11-17/h5-13H,4H2,1-3H3,(H,25,28)
InChIKeyHGBCSUZSSZUVRO-UHFFFAOYSA-N
XLogP5.67
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide
CID 1215968
N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17110888
N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-(2-nitrophenoxy)acetamide
CID 1256188
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-ethoxy-3-nitrobenzamide
CID 1364307
4-methoxy-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-3-nitrobenzamide
CID 1334164
N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 2297835
N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 3399143
N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methyl-4-nitrobenzamide
CID 4502885
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide
CID 1101614
3-bromo-4-ethoxy-N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 23989690
N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide
CID 1100251
N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 1215762

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-ethoxy-3-nitrobenzamide?
The IUPAC name of N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-ethoxy-3-nitrobenzamide (CID 2235080) is N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-ethoxy-3-nitrobenzamide.
What is the SMILES notation for N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-ethoxy-3-nitrobenzamide?
The canonical SMILES for N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-ethoxy-3-nitrobenzamide is CCOc1ccc(C(=O)Nc2ccc3oc(-c4cc(C)cc(C)c4)nc3c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-ethoxy-3-nitrobenzamide?
The InChIKey is HGBCSUZSSZUVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-4-31-22-7-5-16(12-20(22)27(29)30)23(28)25-18-6-8-21-19(13-18)26-24(32-21)17-10-14(2)9-15(3)11-17/h5-13H,4H2,1-3H3,(H,25,28).
What are the key properties of N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-ethoxy-3-nitrobenzamide?
N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-ethoxy-3-nitrobenzamide has a molecular weight of 431.45 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-ethoxy-3-nitrobenzamide is sourced from PubChem (CID 2235080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).