N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-ethoxy-3-nitrobenzamide

C22H18ClN5O5 — CID 17220215

IUPACN-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc3nn(-c4ccc(OC)c(Cl)c4)nc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H18ClN5O5/c1-3-33-21-8-4-13(10-19(21)28(30)31)22(29)24-14-5-7-17-18(11-14)26-27(25-17)15-6-9-20(32-2)16(23)12-15/h4-12H,3H2,1-2H3,(H,24,29)
InChIKeyTUHCAHXCEVWUGE-UHFFFAOYSA-N
MW467.87 g/mol
LogP4.64
Rot. Bonds7

About N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-ethoxy-3-nitrobenzamide

N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-ethoxy-3-nitrobenzamide (PubChem CID 17220215) has the molecular formula C22H18ClN5O5 and a molecular weight of 467.87 g/mol. Its IUPAC name is N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-ethoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-ethoxy-3-nitrobenzamide
PubChem CID17220215
Molecular FormulaC22H18ClN5O5
Molecular Weight467.87 g/mol
Exact Mass467.10
IUPAC NameN-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc3nn(-c4ccc(OC)c(Cl)c4)nc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H18ClN5O5/c1-3-33-21-8-4-13(10-19(21)28(30)31)22(29)24-14-5-7-17-18(11-14)26-27(25-17)15-6-9-20(32-2)16(23)12-15/h4-12H,3H2,1-2H3,(H,24,29)
InChIKeyTUHCAHXCEVWUGE-UHFFFAOYSA-N
XLogP4.64
TPSA121.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.87
LogP ≤ 54.64
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 N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-ethoxy-3-nitrobenzamide?
The IUPAC name of N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-ethoxy-3-nitrobenzamide (CID 17220215) is N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-ethoxy-3-nitrobenzamide.
What is the SMILES notation for N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-ethoxy-3-nitrobenzamide?
The canonical SMILES for N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-ethoxy-3-nitrobenzamide is CCOc1ccc(C(=O)Nc2ccc3nn(-c4ccc(OC)c(Cl)c4)nc3c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-ethoxy-3-nitrobenzamide?
The InChIKey is TUHCAHXCEVWUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O5/c1-3-33-21-8-4-13(10-19(21)28(30)31)22(29)24-14-5-7-17-18(11-14)26-27(25-17)15-6-9-20(32-2)16(23)12-15/h4-12H,3H2,1-2H3,(H,24,29).
What are the key properties of N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-ethoxy-3-nitrobenzamide?
N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-ethoxy-3-nitrobenzamide has a molecular weight of 467.87 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-ethoxy-3-nitrobenzamide is sourced from PubChem (CID 17220215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).