methyl 5-[[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]amino]-2,4-difluorobenzoate

C22H15ClF2N2O7 — CID 24659284

IUPACmethyl 5-[[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]amino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NC(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])c(OC)c2)c(F)cc1F
InChIInChI=1S/C22H15ClF2N2O7/c1-32-20-7-11(3-5-19(20)34-18-6-4-12(23)8-17(18)27(30)31)21(28)26-16-9-13(22(29)33-2)14(24)10-15(16)25/h3-10H,1-2H3,(H,26,28)
InChIKeyNAIPVJKDJVPUEN-UHFFFAOYSA-N
MW492.82 g/mol
LogP5.37
Rot. Bonds7

About methyl 5-[[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]amino]-2,4-difluorobenzoate

methyl 5-[[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]amino]-2,4-difluorobenzoate (PubChem CID 24659284) has the molecular formula C22H15ClF2N2O7 and a molecular weight of 492.82 g/mol. Its IUPAC name is methyl 5-[[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]amino]-2,4-difluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]amino]-2,4-difluorobenzoate
PubChem CID24659284
Molecular FormulaC22H15ClF2N2O7
Molecular Weight492.82 g/mol
Exact Mass492.05
IUPAC Namemethyl 5-[[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]amino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NC(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])c(OC)c2)c(F)cc1F
InChIInChI=1S/C22H15ClF2N2O7/c1-32-20-7-11(3-5-19(20)34-18-6-4-12(23)8-17(18)27(30)31)21(28)26-16-9-13(22(29)33-2)14(24)10-15(16)25/h3-10H,1-2H3,(H,26,28)
InChIKeyNAIPVJKDJVPUEN-UHFFFAOYSA-N
XLogP5.37
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.82
LogP ≤ 55.37
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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Related Compounds

4-(4-chloro-2-nitrophenoxy)-N-(2,4-difluorophenyl)-3-methoxybenzamide
CID 26681382
4-(4-chloro-2-nitrophenoxy)-N-(4-fluoro-3-nitrophenyl)-3-methoxybenzamide
CID 26696729
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2-methylphenyl)benzamide
CID 7946667
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2,4,6-trimethylphenyl)benzamide
CID 26085838
4-(4-chloro-2-nitrophenoxy)-N-(3,4-dimethylphenyl)-3-methoxybenzamide
CID 18281892
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2-methylsulfonylphenyl)benzamide
CID 55474791
4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid
CID 2405242
N-(1-amino-2-methylpropan-2-yl)-4-(4-chloro-2-nitrophenoxy)-3-methoxybenzamide
CID 119524853
4-(4-chloro-2-nitrophenoxy)-N-(2,3-dihydro-1H-inden-5-yl)-3-methoxybenzamide
CID 18227092
N-(2,4-dichlorophenyl)-4-methoxy-3-nitrobenzamide
CID 711542
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-[3-[(2-methoxyacetyl)amino]phenyl]benzamide
CID 55566996
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-pentan-2-ylbenzamide
CID 42977352

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]amino]-2,4-difluorobenzoate?
The IUPAC name of methyl 5-[[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]amino]-2,4-difluorobenzoate (CID 24659284) is methyl 5-[[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]amino]-2,4-difluorobenzoate.
What is the SMILES notation for methyl 5-[[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]amino]-2,4-difluorobenzoate?
The canonical SMILES for methyl 5-[[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]amino]-2,4-difluorobenzoate is COC(=O)c1cc(NC(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])c(OC)c2)c(F)cc1F.
What is the InChIKey of methyl 5-[[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]amino]-2,4-difluorobenzoate?
The InChIKey is NAIPVJKDJVPUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF2N2O7/c1-32-20-7-11(3-5-19(20)34-18-6-4-12(23)8-17(18)27(30)31)21(28)26-16-9-13(22(29)33-2)14(24)10-15(16)25/h3-10H,1-2H3,(H,26,28).
What are the key properties of methyl 5-[[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]amino]-2,4-difluorobenzoate?
methyl 5-[[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]amino]-2,4-difluorobenzoate has a molecular weight of 492.82 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]amino]-2,4-difluorobenzoate is sourced from PubChem (CID 24659284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).