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

C23H21N5O5 — CID 1009794

IUPAC4-ethoxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2cc3nn(-c4ccc(OC)cc4)nc3cc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C23H21N5O5/c1-4-33-22-10-5-15(12-21(22)28(30)31)23(29)24-18-13-20-19(11-14(18)2)25-27(26-20)16-6-8-17(32-3)9-7-16/h5-13H,4H2,1-3H3,(H,24,29)
InChIKeyBZRQVCTWACQFEE-UHFFFAOYSA-N
MW447.45 g/mol
LogP4.30
Rot. Bonds7

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

4-ethoxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide (PubChem CID 1009794) has the molecular formula C23H21N5O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is 4-ethoxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-ethoxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide
PubChem CID1009794
Molecular FormulaC23H21N5O5
Molecular Weight447.45 g/mol
Exact Mass447.15
IUPAC Name4-ethoxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2cc3nn(-c4ccc(OC)cc4)nc3cc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C23H21N5O5/c1-4-33-22-10-5-15(12-21(22)28(30)31)23(29)24-18-13-20-19(11-14(18)2)25-27(26-20)16-6-8-17(32-3)9-7-16/h5-13H,4H2,1-3H3,(H,24,29)
InChIKeyBZRQVCTWACQFEE-UHFFFAOYSA-N
XLogP4.30
TPSA121.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 54.30
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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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide?
The IUPAC name of 4-ethoxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide (CID 1009794) is 4-ethoxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-ethoxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide?
The canonical SMILES for 4-ethoxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide is CCOc1ccc(C(=O)Nc2cc3nn(-c4ccc(OC)cc4)nc3cc2C)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethoxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide?
The InChIKey is BZRQVCTWACQFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O5/c1-4-33-22-10-5-15(12-21(22)28(30)31)23(29)24-18-13-20-19(11-14(18)2)25-27(26-20)16-6-8-17(32-3)9-7-16/h5-13H,4H2,1-3H3,(H,24,29).
What are the key properties of 4-ethoxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide?
4-ethoxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide has a molecular weight of 447.45 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide is sourced from PubChem (CID 1009794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).