4-chloro-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide

C20H15ClN2O4 — CID 2119680

IUPAC4-chloro-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
SMILESCc1ccc(Oc2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C20H15ClN2O4/c1-13-2-7-16(8-3-13)27-17-9-5-15(6-10-17)22-20(24)14-4-11-18(21)19(12-14)23(25)26/h2-12H,1H3,(H,22,24)
InChIKeyHRPDMZPDTPCZLJ-UHFFFAOYSA-N
MW382.80 g/mol
LogP5.60
Rot. Bonds5

About 4-chloro-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide

4-chloro-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide (PubChem CID 2119680) has the molecular formula C20H15ClN2O4 and a molecular weight of 382.80 g/mol. Its IUPAC name is 4-chloro-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
PubChem CID2119680
Molecular FormulaC20H15ClN2O4
Molecular Weight382.80 g/mol
Exact Mass382.07
IUPAC Name4-chloro-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
SMILESCc1ccc(Oc2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C20H15ClN2O4/c1-13-2-7-16(8-3-13)27-17-9-5-15(6-10-17)22-20(24)14-4-11-18(21)19(12-14)23(25)26/h2-12H,1H3,(H,22,24)
InChIKeyHRPDMZPDTPCZLJ-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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Related Compounds

4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
N-[4-(4-chlorophenoxy)phenyl]-3-methyl-4-nitrobenzamide
CID 2279055
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(4-methylbenzoyl)amino]benzoate
CID 1339104
4-(cyclopropylamino)-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
CID 7923542
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-chloro-3-nitrobenzamide
CID 17111352
4-chloro-N-[4-(dimethylamino)phenyl]-3-nitrobenzamide
CID 874387
4-chloro-3-nitro-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 5209056
4-chloro-N-[4-[[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3385354
4-chloro-N-(2-chloro-5-methylphenyl)-3-nitrobenzamide
CID 102504215
N-[4-(acetylcarbamothioylamino)phenyl]-4-chloro-3-nitrobenzamide
CID 5230072
2-(4-chloro-3-nitrobenzoyl)-N-[4-(4-chlorophenoxy)phenyl]benzamide
CID 3358329
N-(4-chloro-3-nitrophenyl)-4-propan-2-yloxybenzamide
CID 3351520

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide (CID 2119680) is 4-chloro-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide is Cc1ccc(Oc2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1.
What is the InChIKey of 4-chloro-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide?
The InChIKey is HRPDMZPDTPCZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O4/c1-13-2-7-16(8-3-13)27-17-9-5-15(6-10-17)22-20(24)14-4-11-18(21)19(12-14)23(25)26/h2-12H,1H3,(H,22,24).
What are the key properties of 4-chloro-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide?
4-chloro-N-[4-(4-methylphenoxy)phenyl]-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 4-chloro-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 2119680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).