N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydroxy-5-nitrobenzamide

C21H17FN2O6 — CID 175444405

IUPACN-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydroxy-5-nitrobenzamide
SMILESO=C(NCc1ccc(OCc2cccc(F)c2)cc1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C21H17FN2O6/c22-16-3-1-2-14(8-16)12-30-17-6-4-13(5-7-17)11-23-21(27)15-9-18(24(28)29)20(26)19(25)10-15/h1-10,25-26H,11-12H2,(H,23,27)
InChIKeyZROCACPNORYXRA-UHFFFAOYSA-N
MW412.37 g/mol
LogP3.65
Rot. Bonds7

About N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydroxy-5-nitrobenzamide

N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydroxy-5-nitrobenzamide (PubChem CID 175444405) has the molecular formula C21H17FN2O6 and a molecular weight of 412.37 g/mol. Its IUPAC name is N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydroxy-5-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydroxy-5-nitrobenzamide
PubChem CID175444405
Molecular FormulaC21H17FN2O6
Molecular Weight412.37 g/mol
Exact Mass412.11
IUPAC NameN-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydroxy-5-nitrobenzamide
SMILESO=C(NCc1ccc(OCc2cccc(F)c2)cc1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C21H17FN2O6/c22-16-3-1-2-14(8-16)12-30-17-6-4-13(5-7-17)11-23-21(27)15-9-18(24(28)29)20(26)19(25)10-15/h1-10,25-26H,11-12H2,(H,23,27)
InChIKeyZROCACPNORYXRA-UHFFFAOYSA-N
XLogP3.65
TPSA121.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-3,4-dihydroxy-5-nitrobenzamide
CID 18990399
2-chloro-N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]pyridine-4-carboxamide
CID 38526114
N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,2-dimethylpropanamide
CID 37469359
4-amino-N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]butanamide
CID 119283185
3,4-dihydroxy-5-nitro-N-(2-phenylethyl)benzamide
CID 174517871
2-acetamido-N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]acetamide
CID 46222705
4-amino-3-nitro-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 46511788
4-fluoro-2-[(3-fluorophenyl)methoxy]-1-nitrobenzene
CID 78767325
(2S)-N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-1-methylpyrrolidine-2-carboxamide
CID 152504880
N-benzyl-3-fluoro-4-nitrobenzamide
CID 62682905
4-bromo-N-[(3-fluorophenyl)methyl]-3-hydroxybenzamide
CID 103830502
(3S)-N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]oxolane-3-carboxamide
CID 95146364

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydroxy-5-nitrobenzamide?
The IUPAC name of N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydroxy-5-nitrobenzamide (CID 175444405) is N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydroxy-5-nitrobenzamide.
What is the SMILES notation for N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydroxy-5-nitrobenzamide?
The canonical SMILES for N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydroxy-5-nitrobenzamide is O=C(NCc1ccc(OCc2cccc(F)c2)cc1)c1cc(O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydroxy-5-nitrobenzamide?
The InChIKey is ZROCACPNORYXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O6/c22-16-3-1-2-14(8-16)12-30-17-6-4-13(5-7-17)11-23-21(27)15-9-18(24(28)29)20(26)19(25)10-15/h1-10,25-26H,11-12H2,(H,23,27).
What are the key properties of N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydroxy-5-nitrobenzamide?
N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydroxy-5-nitrobenzamide has a molecular weight of 412.37 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydroxy-5-nitrobenzamide is sourced from PubChem (CID 175444405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).