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

C22H23FN2O6 — CID 22093477

IUPACcyclohexyl 2-[5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetate
SMILESO=C(COc1cc(F)ccc1C(=O)NCc1cccc([N+](=O)[O-])c1)OC1CCCCC1
InChIInChI=1S/C22H23FN2O6/c23-16-9-10-19(22(27)24-13-15-5-4-6-17(11-15)25(28)29)20(12-16)30-14-21(26)31-18-7-2-1-3-8-18/h4-6,9-12,18H,1-3,7-8,13-14H2,(H,24,27)
InChIKeyOOGBZQRLWLKREU-UHFFFAOYSA-N
MW430.43 g/mol
LogP3.92
Rot. Bonds8

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

cyclohexyl 2-[5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetate (PubChem CID 22093477) has the molecular formula C22H23FN2O6 and a molecular weight of 430.43 g/mol. Its IUPAC name is cyclohexyl 2-[5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetate
PubChem CID22093477
Molecular FormulaC22H23FN2O6
Molecular Weight430.43 g/mol
Exact Mass430.15
IUPAC Namecyclohexyl 2-[5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetate
SMILESO=C(COc1cc(F)ccc1C(=O)NCc1cccc([N+](=O)[O-])c1)OC1CCCCC1
InChIInChI=1S/C22H23FN2O6/c23-16-9-10-19(22(27)24-13-15-5-4-6-17(11-15)25(28)29)20(12-16)30-14-21(26)31-18-7-2-1-3-8-18/h4-6,9-12,18H,1-3,7-8,13-14H2,(H,24,27)
InChIKeyOOGBZQRLWLKREU-UHFFFAOYSA-N
XLogP3.92
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.92
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

benzyl 2-[5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetate
CID 22093474
2-[4-cyano-5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetic acid
CID 161434047
cyclohexyl 2-(2,4-dinitrophenoxy)acetate
CID 23889686
4-fluoro-2-methoxy-N-[(3-nitrophenyl)methyl]aniline
CID 60961293
N-[(3-nitrophenyl)methyl]cyclohexanamine;oxalic acid
CID 17367766
cyclohexyl 2-[4-(benzylcarbamoyl)phenoxy]acetate
CID 1192156
N-[(3-fluorophenyl)methyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 55595706
N-benzyl-2-[2-(3-nitroanilino)-2-oxoethoxy]benzamide
CID 7981684
1-(cyclohexyloxymethyl)-3-nitrobenzene
CID 11264832
2-iodo-N-[(3-nitrophenyl)methyl]benzamide
CID 47450330
2-(cyclopropylamino)-N-[(3-nitrophenyl)methyl]acetamide
CID 62505597
4-fluoro-2-methoxy-N-[(3-nitrophenyl)methyl]-5-phenylbenzamide
CID 22093469

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetate?
The IUPAC name of cyclohexyl 2-[5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetate (CID 22093477) is cyclohexyl 2-[5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetate.
What is the SMILES notation for cyclohexyl 2-[5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetate?
The canonical SMILES for cyclohexyl 2-[5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetate is O=C(COc1cc(F)ccc1C(=O)NCc1cccc([N+](=O)[O-])c1)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-[5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetate?
The InChIKey is OOGBZQRLWLKREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O6/c23-16-9-10-19(22(27)24-13-15-5-4-6-17(11-15)25(28)29)20(12-16)30-14-21(26)31-18-7-2-1-3-8-18/h4-6,9-12,18H,1-3,7-8,13-14H2,(H,24,27).
What are the key properties of cyclohexyl 2-[5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetate?
cyclohexyl 2-[5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetate has a molecular weight of 430.43 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetate is sourced from PubChem (CID 22093477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).