benzyl 2-[5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetate

C23H19FN2O6 — CID 22093474

IUPACbenzyl 2-[5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetate
SMILESO=C(COc1cc(F)ccc1C(=O)NCc1cccc([N+](=O)[O-])c1)OCc1ccccc1
InChIInChI=1S/C23H19FN2O6/c24-18-9-10-20(23(28)25-13-17-7-4-8-19(11-17)26(29)30)21(12-18)31-15-22(27)32-14-16-5-2-1-3-6-16/h1-12H,13-15H2,(H,25,28)
InChIKeyDPHCRSCAXOWUTK-UHFFFAOYSA-N
MW438.41 g/mol
LogP3.79
Rot. Bonds9

About benzyl 2-[5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetate

benzyl 2-[5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetate (PubChem CID 22093474) has the molecular formula C23H19FN2O6 and a molecular weight of 438.41 g/mol. Its IUPAC name is benzyl 2-[5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetate.

Molecular Properties

Compound Namebenzyl 2-[5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetate
PubChem CID22093474
Molecular FormulaC23H19FN2O6
Molecular Weight438.41 g/mol
Exact Mass438.12
IUPAC Namebenzyl 2-[5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetate
SMILESO=C(COc1cc(F)ccc1C(=O)NCc1cccc([N+](=O)[O-])c1)OCc1ccccc1
InChIInChI=1S/C23H19FN2O6/c24-18-9-10-20(23(28)25-13-17-7-4-8-19(11-17)26(29)30)21(12-18)31-15-22(27)32-14-16-5-2-1-3-6-16/h1-12H,13-15H2,(H,25,28)
InChIKeyDPHCRSCAXOWUTK-UHFFFAOYSA-N
XLogP3.79
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

cyclohexyl 2-[5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetate
CID 22093477
2-[4-cyano-5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetic acid
CID 161434047
N-benzyl-2-[2-(3-nitroanilino)-2-oxoethoxy]benzamide
CID 7981684
4-fluoro-2-methoxy-N-[(3-nitrophenyl)methyl]-5-phenylbenzamide
CID 22093469
4-fluoro-2-methoxy-N-[(3-nitrophenyl)methyl]aniline
CID 60961293
(4-nitrophenyl)methyl 2-(2-bromo-4-fluorophenoxy)acetate
CID 8525774
2-iodo-N-[(3-nitrophenyl)methyl]benzamide
CID 47450330
benzyl 3-(3-nitrophenyl)propanoate
CID 155323351
2-(benzylamino)-N-[(4-fluorophenyl)methyl]-5-nitrobenzamide
CID 7551323
(3-nitrophenyl)methyl 4-(4-fluorophenoxy)butanoate
CID 78844077
(4-nitrophenyl)methyl 2-(2-methoxyphenoxy)acetate
CID 8913485
N-benzyl-2-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzamide
CID 18077087

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetate?
The IUPAC name of benzyl 2-[5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetate (CID 22093474) is benzyl 2-[5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetate.
What is the SMILES notation for benzyl 2-[5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetate?
The canonical SMILES for benzyl 2-[5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetate is O=C(COc1cc(F)ccc1C(=O)NCc1cccc([N+](=O)[O-])c1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetate?
The InChIKey is DPHCRSCAXOWUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O6/c24-18-9-10-20(23(28)25-13-17-7-4-8-19(11-17)26(29)30)21(12-18)31-15-22(27)32-14-16-5-2-1-3-6-16/h1-12H,13-15H2,(H,25,28).
What are the key properties of benzyl 2-[5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetate?
benzyl 2-[5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetate has a molecular weight of 438.41 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetate is sourced from PubChem (CID 22093474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).