1-N,3-N-bis(3-fluoro-2-nitrophenyl)-4-methoxybenzene-1,3-dicarboxamide

C21H14F2N4O7 — CID 141157429

IUPAC1-N,3-N-bis(3-fluoro-2-nitrophenyl)-4-methoxybenzene-1,3-dicarboxamide
SMILESCOc1ccc(C(=O)Nc2cccc(F)c2[N+](=O)[O-])cc1C(=O)Nc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C21H14F2N4O7/c1-34-17-9-8-11(20(28)24-15-6-2-4-13(22)18(15)26(30)31)10-12(17)21(29)25-16-7-3-5-14(23)19(16)27(32)33/h2-10H,1H3,(H,24,28)(H,25,29)
InChIKeyAXWYXZJQDORSSX-UHFFFAOYSA-N
MW472.36 g/mol
LogP4.29
Rot. Bonds7

About 1-N,3-N-bis(3-fluoro-2-nitrophenyl)-4-methoxybenzene-1,3-dicarboxamide

1-N,3-N-bis(3-fluoro-2-nitrophenyl)-4-methoxybenzene-1,3-dicarboxamide (PubChem CID 141157429) has the molecular formula C21H14F2N4O7 and a molecular weight of 472.36 g/mol. Its IUPAC name is 1-N,3-N-bis(3-fluoro-2-nitrophenyl)-4-methoxybenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis(3-fluoro-2-nitrophenyl)-4-methoxybenzene-1,3-dicarboxamide
PubChem CID141157429
Molecular FormulaC21H14F2N4O7
Molecular Weight472.36 g/mol
Exact Mass472.08
IUPAC Name1-N,3-N-bis(3-fluoro-2-nitrophenyl)-4-methoxybenzene-1,3-dicarboxamide
SMILESCOc1ccc(C(=O)Nc2cccc(F)c2[N+](=O)[O-])cc1C(=O)Nc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C21H14F2N4O7/c1-34-17-9-8-11(20(28)24-15-6-2-4-13(22)18(15)26(30)31)10-12(17)21(29)25-16-7-3-5-14(23)19(16)27(32)33/h2-10H,1H3,(H,24,28)(H,25,29)
InChIKeyAXWYXZJQDORSSX-UHFFFAOYSA-N
XLogP4.29
TPSA153.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.36
LogP ≤ 54.29
H-Bond Donors ≤ 52
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

1-N,3-N-bis(2-fluoro-3-nitrophenyl)-4-methoxybenzene-1,3-dicarboxamide
CID 141157410
1-N,3-N-bis(2-fluoro-3-nitrosophenyl)-4-methoxybenzene-1,3-dicarboxamide
CID 141157179
5-fluoro-2-methoxy-N-(2-methyl-3-nitrophenyl)benzamide
CID 31121389
N-[2-[(4-chlorobenzoyl)amino]phenyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55881315
N-(3-chloro-2-fluorophenyl)-4-methoxy-3-nitrobenzamide
CID 51145763
N-(2-benzamidophenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 55923891
1-N,3-N-bis(3-benzyl-2-fluorophenyl)-4-methoxybenzene-1,3-dicarboxamide
CID 141157198
2-fluoro-N-(2-methoxy-4-nitrophenyl)benzamide
CID 2885825
1-N,3-N-bis(2-fluoro-4-nitrosophenyl)-4-methoxybenzene-1,3-dicarboxamide
CID 141157229
1-N,3-N-bis(3-cyano-2-ethylphenyl)-4-methoxybenzene-1,3-dicarboxamide
CID 141155439
5-chloro-2-methoxy-N-(2-methyl-3-nitrophenyl)benzamide
CID 885071
1-N,3-N-bis(2,6-difluoro-4-methoxyphenyl)-4-methoxybenzene-1,3-dicarboxamide
CID 141157110

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(3-fluoro-2-nitrophenyl)-4-methoxybenzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis(3-fluoro-2-nitrophenyl)-4-methoxybenzene-1,3-dicarboxamide (CID 141157429) is 1-N,3-N-bis(3-fluoro-2-nitrophenyl)-4-methoxybenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis(3-fluoro-2-nitrophenyl)-4-methoxybenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis(3-fluoro-2-nitrophenyl)-4-methoxybenzene-1,3-dicarboxamide is COc1ccc(C(=O)Nc2cccc(F)c2[N+](=O)[O-])cc1C(=O)Nc1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of 1-N,3-N-bis(3-fluoro-2-nitrophenyl)-4-methoxybenzene-1,3-dicarboxamide?
The InChIKey is AXWYXZJQDORSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N4O7/c1-34-17-9-8-11(20(28)24-15-6-2-4-13(22)18(15)26(30)31)10-12(17)21(29)25-16-7-3-5-14(23)19(16)27(32)33/h2-10H,1H3,(H,24,28)(H,25,29).
What are the key properties of 1-N,3-N-bis(3-fluoro-2-nitrophenyl)-4-methoxybenzene-1,3-dicarboxamide?
1-N,3-N-bis(3-fluoro-2-nitrophenyl)-4-methoxybenzene-1,3-dicarboxamide has a molecular weight of 472.36 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(3-fluoro-2-nitrophenyl)-4-methoxybenzene-1,3-dicarboxamide is sourced from PubChem (CID 141157429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).