N-(5-chloro-2-phenoxyphenyl)-4-methyl-3-nitrobenzamide

C20H15ClN2O4 — CID 2209018

IUPACN-(5-chloro-2-phenoxyphenyl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H15ClN2O4/c1-13-7-8-14(11-18(13)23(25)26)20(24)22-17-12-15(21)9-10-19(17)27-16-5-3-2-4-6-16/h2-12H,1H3,(H,22,24)
InChIKeyNXZCHBKFVVUKIU-UHFFFAOYSA-N
MW382.80 g/mol
LogP5.60
Rot. Bonds5

About N-(5-chloro-2-phenoxyphenyl)-4-methyl-3-nitrobenzamide

N-(5-chloro-2-phenoxyphenyl)-4-methyl-3-nitrobenzamide (PubChem CID 2209018) has the molecular formula C20H15ClN2O4 and a molecular weight of 382.80 g/mol. Its IUPAC name is N-(5-chloro-2-phenoxyphenyl)-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(5-chloro-2-phenoxyphenyl)-4-methyl-3-nitrobenzamide
PubChem CID2209018
Molecular FormulaC20H15ClN2O4
Molecular Weight382.80 g/mol
Exact Mass382.07
IUPAC NameN-(5-chloro-2-phenoxyphenyl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H15ClN2O4/c1-13-7-8-14(11-18(13)23(25)26)20(24)22-17-12-15(21)9-10-19(17)27-16-5-3-2-4-6-16/h2-12H,1H3,(H,22,24)
InChIKeyNXZCHBKFVVUKIU-UHFFFAOYSA-N
XLogP5.60
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.80
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(5-chloro-2-phenoxyphenyl)-4-methyl-3-nitrobenzamide?
The IUPAC name of N-(5-chloro-2-phenoxyphenyl)-4-methyl-3-nitrobenzamide (CID 2209018) is N-(5-chloro-2-phenoxyphenyl)-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(5-chloro-2-phenoxyphenyl)-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-(5-chloro-2-phenoxyphenyl)-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of N-(5-chloro-2-phenoxyphenyl)-4-methyl-3-nitrobenzamide?
The InChIKey is NXZCHBKFVVUKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O4/c1-13-7-8-14(11-18(13)23(25)26)20(24)22-17-12-15(21)9-10-19(17)27-16-5-3-2-4-6-16/h2-12H,1H3,(H,22,24).
What are the key properties of N-(5-chloro-2-phenoxyphenyl)-4-methyl-3-nitrobenzamide?
N-(5-chloro-2-phenoxyphenyl)-4-methyl-3-nitrobenzamide has a molecular weight of 382.80 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-phenoxyphenyl)-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 2209018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).