N-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide

C20H14FN5O4 — CID 1363707

IUPACN-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H14FN5O4/c1-30-19-9-2-12(10-18(19)26(28)29)20(27)22-14-5-8-16-17(11-14)24-25(23-16)15-6-3-13(21)4-7-15/h2-11H,1H3,(H,22,27)
InChIKeyASBVWCJKXMIGDR-UHFFFAOYSA-N
MW407.36 g/mol
LogP3.73
Rot. Bonds5

About N-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide

N-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide (PubChem CID 1363707) has the molecular formula C20H14FN5O4 and a molecular weight of 407.36 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide
PubChem CID1363707
Molecular FormulaC20H14FN5O4
Molecular Weight407.36 g/mol
Exact Mass407.10
IUPAC NameN-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H14FN5O4/c1-30-19-9-2-12(10-18(19)26(28)29)20(27)22-14-5-8-16-17(11-14)24-25(23-16)15-6-3-13(21)4-7-15/h2-11H,1H3,(H,22,27)
InChIKeyASBVWCJKXMIGDR-UHFFFAOYSA-N
XLogP3.73
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 53.73
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide (CID 1363707) is N-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide?
The InChIKey is ASBVWCJKXMIGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN5O4/c1-30-19-9-2-12(10-18(19)26(28)29)20(27)22-14-5-8-16-17(11-14)24-25(23-16)15-6-3-13(21)4-7-15/h2-11H,1H3,(H,22,27).
What are the key properties of N-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide?
N-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide has a molecular weight of 407.36 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 1363707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).