2,6-difluoro-N-[[4-[(3-nitrophenyl)methoxy]phenyl]carbamoyl]benzamide

C21H15F2N3O5 — CID 3036753

IUPAC2,6-difluoro-N-[[4-[(3-nitrophenyl)methoxy]phenyl]carbamoyl]benzamide
SMILESO=C(NC(=O)c1c(F)cccc1F)Nc1ccc(OCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H15F2N3O5/c22-17-5-2-6-18(23)19(17)20(27)25-21(28)24-14-7-9-16(10-8-14)31-12-13-3-1-4-15(11-13)26(29)30/h1-11H,12H2,(H2,24,25,27,28)
InChIKeyMTSMAMCJIKZOBK-UHFFFAOYSA-N
MW427.36 g/mol
LogP4.41
Rot. Bonds6

About 2,6-difluoro-N-[[4-[(3-nitrophenyl)methoxy]phenyl]carbamoyl]benzamide

2,6-difluoro-N-[[4-[(3-nitrophenyl)methoxy]phenyl]carbamoyl]benzamide (PubChem CID 3036753) has the molecular formula C21H15F2N3O5 and a molecular weight of 427.36 g/mol. Its IUPAC name is 2,6-difluoro-N-[[4-[(3-nitrophenyl)methoxy]phenyl]carbamoyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[[4-[(3-nitrophenyl)methoxy]phenyl]carbamoyl]benzamide
PubChem CID3036753
Molecular FormulaC21H15F2N3O5
Molecular Weight427.36 g/mol
Exact Mass427.10
IUPAC Name2,6-difluoro-N-[[4-[(3-nitrophenyl)methoxy]phenyl]carbamoyl]benzamide
SMILESO=C(NC(=O)c1c(F)cccc1F)Nc1ccc(OCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H15F2N3O5/c22-17-5-2-6-18(23)19(17)20(27)25-21(28)24-14-7-9-16(10-8-14)31-12-13-3-1-4-15(11-13)26(29)30/h1-11H,12H2,(H2,24,25,27,28)
InChIKeyMTSMAMCJIKZOBK-UHFFFAOYSA-N
XLogP4.41
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.36
LogP ≤ 54.41
H-Bond Donors ≤ 52
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

1-(4-nitrophenyl)-3-(4-phenylmethoxyphenyl)urea
CID 2956271
3-[(4-chlorophenoxy)methyl]-N-(3-nitrophenyl)benzamide
CID 1225516
1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 24695698
2,6-difluoro-N-[[4-(2-phenylpropoxy)phenyl]carbamoyl]benzamide
CID 20524560
N-[[4-(difluoromethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide
CID 134110234
(2S)-6-amino-N-(4-methylphenyl)-2-[[4-[(3-nitrophenyl)methoxy]phenyl]carbamoylamino]hexanamide
CID 91129944
2,6-difluoro-N-[(3-methyl-4-phenylmethoxyphenyl)carbamoyl]benzamide
CID 20524527
2,6-difluoro-N-(4-nitrophenyl)benzamide
CID 2841260
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
N-[[4-[(2-chlorophenoxy)methyl]phenyl]carbamoyl]-2,6-difluorobenzamide
CID 70577810
2,6-difluoro-N-[(3-phenyl-4-phenylmethoxyphenyl)carbamoyl]benzamide
CID 134113957
1-nitro-3-[(4-phenylphenoxy)methyl]benzene
CID 58287787

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[[4-[(3-nitrophenyl)methoxy]phenyl]carbamoyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[[4-[(3-nitrophenyl)methoxy]phenyl]carbamoyl]benzamide (CID 3036753) is 2,6-difluoro-N-[[4-[(3-nitrophenyl)methoxy]phenyl]carbamoyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[[4-[(3-nitrophenyl)methoxy]phenyl]carbamoyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[[4-[(3-nitrophenyl)methoxy]phenyl]carbamoyl]benzamide is O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(OCc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2,6-difluoro-N-[[4-[(3-nitrophenyl)methoxy]phenyl]carbamoyl]benzamide?
The InChIKey is MTSMAMCJIKZOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O5/c22-17-5-2-6-18(23)19(17)20(27)25-21(28)24-14-7-9-16(10-8-14)31-12-13-3-1-4-15(11-13)26(29)30/h1-11H,12H2,(H2,24,25,27,28).
What are the key properties of 2,6-difluoro-N-[[4-[(3-nitrophenyl)methoxy]phenyl]carbamoyl]benzamide?
2,6-difluoro-N-[[4-[(3-nitrophenyl)methoxy]phenyl]carbamoyl]benzamide has a molecular weight of 427.36 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[[4-[(3-nitrophenyl)methoxy]phenyl]carbamoyl]benzamide is sourced from PubChem (CID 3036753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).