N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methoxy-3-nitrobenzamide

C23H21N5O5 — CID 1333449

IUPACN-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methoxy-3-nitrobenzamide
SMILESCCOc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(OC)c([N+](=O)[O-])c4)cc3n2)cc1
InChIInChI=1S/C23H21N5O5/c1-4-33-17-8-6-16(7-9-17)27-25-19-11-14(2)18(13-20(19)26-27)24-23(29)15-5-10-22(32-3)21(12-15)28(30)31/h5-13H,4H2,1-3H3,(H,24,29)
InChIKeyDDYGMZKPIZUPIJ-UHFFFAOYSA-N
MW447.45 g/mol
LogP4.30
Rot. Bonds7

About N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methoxy-3-nitrobenzamide

N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methoxy-3-nitrobenzamide (PubChem CID 1333449) has the molecular formula C23H21N5O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methoxy-3-nitrobenzamide
PubChem CID1333449
Molecular FormulaC23H21N5O5
Molecular Weight447.45 g/mol
Exact Mass447.15
IUPAC NameN-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methoxy-3-nitrobenzamide
SMILESCCOc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(OC)c([N+](=O)[O-])c4)cc3n2)cc1
InChIInChI=1S/C23H21N5O5/c1-4-33-17-8-6-16(7-9-17)27-25-19-11-14(2)18(13-20(19)26-27)24-23(29)15-5-10-22(32-3)21(12-15)28(30)31/h5-13H,4H2,1-3H3,(H,24,29)
InChIKeyDDYGMZKPIZUPIJ-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 N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methoxy-3-nitrobenzamide (CID 1333449) is N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methoxy-3-nitrobenzamide is CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(OC)c([N+](=O)[O-])c4)cc3n2)cc1.
What is the InChIKey of N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methoxy-3-nitrobenzamide?
The InChIKey is DDYGMZKPIZUPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O5/c1-4-33-17-8-6-16(7-9-17)27-25-19-11-14(2)18(13-20(19)26-27)24-23(29)15-5-10-22(32-3)21(12-15)28(30)31/h5-13H,4H2,1-3H3,(H,24,29).
What are the key properties of N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methoxy-3-nitrobenzamide?
N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methoxy-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 N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 1333449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).