4-ethoxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide

C22H18FN5O4 — CID 3493108

IUPAC4-ethoxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2cc3nn(-c4ccc(F)cc4)nc3cc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C22H18FN5O4/c1-3-32-21-9-4-14(11-20(21)28(30)31)22(29)24-17-12-19-18(10-13(17)2)25-27(26-19)16-7-5-15(23)6-8-16/h4-12H,3H2,1-2H3,(H,24,29)
InChIKeyIHCKGSSJOZNQSH-UHFFFAOYSA-N
MW435.42 g/mol
LogP4.43
Rot. Bonds6

About 4-ethoxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide

4-ethoxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide (PubChem CID 3493108) has the molecular formula C22H18FN5O4 and a molecular weight of 435.42 g/mol. Its IUPAC name is 4-ethoxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-ethoxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide
PubChem CID3493108
Molecular FormulaC22H18FN5O4
Molecular Weight435.42 g/mol
Exact Mass435.13
IUPAC Name4-ethoxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2cc3nn(-c4ccc(F)cc4)nc3cc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C22H18FN5O4/c1-3-32-21-9-4-14(11-20(21)28(30)31)22(29)24-17-12-19-18(10-13(17)2)25-27(26-19)16-7-5-15(23)6-8-16/h4-12H,3H2,1-2H3,(H,24,29)
InChIKeyIHCKGSSJOZNQSH-UHFFFAOYSA-N
XLogP4.43
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide
CID 2233984
N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 21169467
N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-4-ethoxy-3-nitrobenzamide
CID 3425515
N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-3-nitro-4-piperidin-1-ylbenzamide
CID 3983790
3-fluoro-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 17162617
3-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-4-ethoxybenzamide
CID 23097612
4-tert-butyl-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 15987529
4-[(2R)-butan-2-yl]oxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 29094050
3-ethoxy-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 17027188
N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-methyl-3-nitrobenzamide
CID 4502272
3-chloro-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 23988877
3,5-diethoxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 1365245

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide?
The IUPAC name of 4-ethoxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide (CID 3493108) is 4-ethoxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-ethoxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide?
The canonical SMILES for 4-ethoxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide is CCOc1ccc(C(=O)Nc2cc3nn(-c4ccc(F)cc4)nc3cc2C)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethoxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide?
The InChIKey is IHCKGSSJOZNQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O4/c1-3-32-21-9-4-14(11-20(21)28(30)31)22(29)24-17-12-19-18(10-13(17)2)25-27(26-19)16-7-5-15(23)6-8-16/h4-12H,3H2,1-2H3,(H,24,29).
What are the key properties of 4-ethoxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide?
4-ethoxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide has a molecular weight of 435.42 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide is sourced from PubChem (CID 3493108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).