4-chloro-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide

C21H14ClF3N2O5 — CID 1340542

IUPAC4-chloro-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
SMILESCOc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H14ClF3N2O5/c1-31-14-4-6-15(7-5-14)32-19-9-3-13(21(23,24)25)11-17(19)26-20(28)12-2-8-16(22)18(10-12)27(29)30/h2-11H,1H3,(H,26,28)
InChIKeyFEAXWGCGDSKCRC-UHFFFAOYSA-N
MW466.80 g/mol
LogP6.32
Rot. Bonds6

About 4-chloro-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide

4-chloro-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide (PubChem CID 1340542) has the molecular formula C21H14ClF3N2O5 and a molecular weight of 466.80 g/mol. Its IUPAC name is 4-chloro-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
PubChem CID1340542
Molecular FormulaC21H14ClF3N2O5
Molecular Weight466.80 g/mol
Exact Mass466.05
IUPAC Name4-chloro-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
SMILESCOc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H14ClF3N2O5/c1-31-14-4-6-15(7-5-14)32-19-9-3-13(21(23,24)25)11-17(19)26-20(28)12-2-8-16(22)18(10-12)27(29)30/h2-11H,1H3,(H,26,28)
InChIKeyFEAXWGCGDSKCRC-UHFFFAOYSA-N
XLogP6.32
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.80
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 1341626
N-(2-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 1250489
4-chloro-N-(4-methoxy-2-nitrophenyl)-3-nitrobenzamide
CID 3101370
3-methoxy-N-[2-[(4-methoxyphenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 16761442
3-methoxy-N-(4-methoxyphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 1255593
2-chloro-N-[2-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]-5-nitrobenzamide
CID 132822569
4-chloro-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 956247
N-(4-methoxyphenyl)-3-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 1250349
N-(5-acetamido-2-methoxyphenyl)-4-chloro-3-nitrobenzamide
CID 26243257
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzamide
CID 132827479
N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-3-nitro-4-phenylsulfanylbenzamide
CID 2461554
N-(3-methoxy-4-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 1328913

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide (CID 1340542) is 4-chloro-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide is COc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-chloro-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The InChIKey is FEAXWGCGDSKCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N2O5/c1-31-14-4-6-15(7-5-14)32-19-9-3-13(21(23,24)25)11-17(19)26-20(28)12-2-8-16(22)18(10-12)27(29)30/h2-11H,1H3,(H,26,28).
What are the key properties of 4-chloro-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide?
4-chloro-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide has a molecular weight of 466.80 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 1340542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).