methyl 2-[(2-chloro-5-nitrobenzoyl)amino]-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

C21H12Cl2F3N3O6 — CID 58737181

IUPACmethyl 2-[(2-chloro-5-nitrobenzoyl)amino]-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
SMILESCOC(=O)c1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C21H12Cl2F3N3O6/c1-34-20(31)14-8-12(35-19-16(23)6-10(9-27-19)21(24,25)26)3-5-17(14)28-18(30)13-7-11(29(32)33)2-4-15(13)22/h2-9H,1H3,(H,28,30)
InChIKeySUJVRWYQQHIIJO-UHFFFAOYSA-N
MW530.24 g/mol
LogP6.15
Rot. Bonds6

About methyl 2-[(2-chloro-5-nitrobenzoyl)amino]-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

methyl 2-[(2-chloro-5-nitrobenzoyl)amino]-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (PubChem CID 58737181) has the molecular formula C21H12Cl2F3N3O6 and a molecular weight of 530.24 g/mol. Its IUPAC name is methyl 2-[(2-chloro-5-nitrobenzoyl)amino]-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2-chloro-5-nitrobenzoyl)amino]-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
PubChem CID58737181
Molecular FormulaC21H12Cl2F3N3O6
Molecular Weight530.24 g/mol
Exact Mass529.01
IUPAC Namemethyl 2-[(2-chloro-5-nitrobenzoyl)amino]-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
SMILESCOC(=O)c1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C21H12Cl2F3N3O6/c1-34-20(31)14-8-12(35-19-16(23)6-10(9-27-19)21(24,25)26)3-5-17(14)28-18(30)13-7-11(29(32)33)2-4-15(13)22/h2-9H,1H3,(H,28,30)
InChIKeySUJVRWYQQHIIJO-UHFFFAOYSA-N
XLogP6.15
TPSA120.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.24
LogP ≤ 56.15
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'}

Analyze methyl 2-[(2-chloro-5-nitrobenzoyl)amino]-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate with MolForge

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Related Compounds

2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-nitrophenyl]-5-nitrobenzamide
CID 58737129
N-[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-fluoro-5-nitrobenzamide
CID 58737126
2-chloro-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 176902739
[4-(4-nitrophenoxy)phenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
CID 14498577
2-chloro-N-[2-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]-5-nitrobenzamide
CID 132822569
methyl 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]benzoate
CID 12912620
methyl 2-[C-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenyl]-N-hydroxycarbonimidoyl]oxyacetate
CID 88622919
2-chloro-N-(2-hydroxy-5-methoxyphenyl)-5-nitrobenzamide
CID 165355321
2-chloro-N-(2-chloro-4-nitrophenyl)-5-nitrobenzamide
CID 4594592
methyl 4-nitro-2-[[4-(trifluoromethyl)benzoyl]amino]benzoate
CID 69206811
methyl N-carbamoyl-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrobenzenecarboximidothioate
CID 70440955
2-chloro-5-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 774440

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloro-5-nitrobenzoyl)amino]-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The IUPAC name of methyl 2-[(2-chloro-5-nitrobenzoyl)amino]-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (CID 58737181) is methyl 2-[(2-chloro-5-nitrobenzoyl)amino]-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.
What is the SMILES notation for methyl 2-[(2-chloro-5-nitrobenzoyl)amino]-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The canonical SMILES for methyl 2-[(2-chloro-5-nitrobenzoyl)amino]-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is COC(=O)c1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of methyl 2-[(2-chloro-5-nitrobenzoyl)amino]-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The InChIKey is SUJVRWYQQHIIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2F3N3O6/c1-34-20(31)14-8-12(35-19-16(23)6-10(9-27-19)21(24,25)26)3-5-17(14)28-18(30)13-7-11(29(32)33)2-4-15(13)22/h2-9H,1H3,(H,28,30).
What are the key properties of methyl 2-[(2-chloro-5-nitrobenzoyl)amino]-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
methyl 2-[(2-chloro-5-nitrobenzoyl)amino]-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate has a molecular weight of 530.24 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloro-5-nitrobenzoyl)amino]-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is sourced from PubChem (CID 58737181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).