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

C24H21N3O5 — CID 1215968

IUPAC4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(CC)cc4)nc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H21N3O5/c1-3-15-5-7-16(8-6-15)24-26-19-14-18(10-12-21(19)32-24)25-23(28)17-9-11-22(31-4-2)20(13-17)27(29)30/h5-14H,3-4H2,1-2H3,(H,25,28)
InChIKeyTZIKSBIPBWHSFZ-UHFFFAOYSA-N
MW431.45 g/mol
LogP5.62
Rot. Bonds7

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

4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide (PubChem CID 1215968) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is 4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide
PubChem CID1215968
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Name4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(CC)cc4)nc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H21N3O5/c1-3-15-5-7-16(8-6-15)24-26-19-14-18(10-12-21(19)32-24)25-23(28)17-9-11-22(31-4-2)20(13-17)27(29)30/h5-14H,3-4H2,1-2H3,(H,25,28)
InChIKeyTZIKSBIPBWHSFZ-UHFFFAOYSA-N
XLogP5.62
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 55.62
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

N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-ethoxy-3-nitrobenzamide
CID 2235080
3,4,5-triethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1497034
N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17110870
3-bromo-4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-6-yl]benzamide
CID 73254674
4-ethyl-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 29243131
4-methoxy-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-3-nitrobenzamide
CID 1334164
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-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 3399143
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-ethoxy-3-nitrobenzamide
CID 1364307
N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 2297835
N-[4-[5-[(3,4-dimethoxybenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethoxybenzamide
CID 53356241

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide?
The IUPAC name of 4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide (CID 1215968) is 4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide?
The canonical SMILES for 4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide is CCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(CC)cc4)nc3c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide?
The InChIKey is TZIKSBIPBWHSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-3-15-5-7-16(8-6-15)24-26-19-14-18(10-12-21(19)32-24)25-23(28)17-9-11-22(31-4-2)20(13-17)27(29)30/h5-14H,3-4H2,1-2H3,(H,25,28).
What are the key properties of 4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide?
4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide has a molecular weight of 431.45 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide is sourced from PubChem (CID 1215968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).