2-[4-cyano-5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetic acid

C34H24F2N6O12 — CID 161434047

IUPAC2-[4-cyano-5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetic acid
SMILESN#Cc1cc(C(=O)NCc2cccc([N+](=O)[O-])c2)c(OCC(=O)O)cc1F.N#Cc1cc(C(=O)NCc2cccc([N+](=O)[O-])c2)c(OCC(=O)O)cc1F
InChIInChI=1S/2C17H12FN3O6/c2*18-14-6-15(27-9-16(22)23)13(5-11(14)7-19)17(24)20-8-10-2-1-3-12(4-10)21(25)26/h2*1-6H,8-9H2,(H,20,24)(H,22,23)
InChIKeyVYKFJTVDUDKMGQ-UHFFFAOYSA-N
MW746.59 g/mol
LogP4.00
Rot. Bonds14

About 2-[4-cyano-5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetic acid

2-[4-cyano-5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetic acid (PubChem CID 161434047) has the molecular formula C34H24F2N6O12 and a molecular weight of 746.59 g/mol. Its IUPAC name is 2-[4-cyano-5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-cyano-5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetic acid
PubChem CID161434047
Molecular FormulaC34H24F2N6O12
Molecular Weight746.59 g/mol
Exact Mass746.14
IUPAC Name2-[4-cyano-5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetic acid
SMILESN#Cc1cc(C(=O)NCc2cccc([N+](=O)[O-])c2)c(OCC(=O)O)cc1F.N#Cc1cc(C(=O)NCc2cccc([N+](=O)[O-])c2)c(OCC(=O)O)cc1F
InChIInChI=1S/2C17H12FN3O6/c2*18-14-6-15(27-9-16(22)23)13(5-11(14)7-19)17(24)20-8-10-2-1-3-12(4-10)21(25)26/h2*1-6H,8-9H2,(H,20,24)(H,22,23)
InChIKeyVYKFJTVDUDKMGQ-UHFFFAOYSA-N
XLogP4.00
TPSA285.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.59
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

4-fluoro-2-methoxy-N-[(3-nitrophenyl)methyl]-5-phenylbenzamide
CID 22093469
benzyl 2-[5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetate
CID 22093474
cyclohexyl 2-[5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetate
CID 22093477
[2-[2-[benzyl(nitro)carbamoyl]-4-cyano-5-fluorophenoxy]acetyl] 2-[2-[benzyl(nitro)carbamoyl]-4-cyano-5-fluorophenoxy]acetate
CID 91373900
2-fluoro-N-[(3-nitrophenyl)methyl]pyridine-4-carboxamide
CID 62308259
2-fluoro-4-[(3-nitrophenyl)methoxy]benzonitrile
CID 78952676
2-iodo-N-[(3-nitrophenyl)methyl]benzamide
CID 47450330
N-benzyl-2-[2-(3-nitroanilino)-2-oxoethoxy]benzamide
CID 7981684
N-benzyl-3-nitro(11C)benzamide
CID 71606846
6-methyl-N-[(3-nitrophenyl)methyl]-2-oxo-1H-pyridine-3-carboxamide
CID 86852224
2-fluoro-N-[(3-nitrophenyl)methyl]acetamide
CID 174553789
2-(benzylamino)-N-[(4-fluorophenyl)methyl]-5-nitrobenzamide
CID 7551323

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-cyano-5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetic acid (CID 161434047) is 2-[4-cyano-5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-cyano-5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-cyano-5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetic acid is N#Cc1cc(C(=O)NCc2cccc([N+](=O)[O-])c2)c(OCC(=O)O)cc1F.N#Cc1cc(C(=O)NCc2cccc([N+](=O)[O-])c2)c(OCC(=O)O)cc1F.
What is the InChIKey of 2-[4-cyano-5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetic acid?
The InChIKey is VYKFJTVDUDKMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H12FN3O6/c2*18-14-6-15(27-9-16(22)23)13(5-11(14)7-19)17(24)20-8-10-2-1-3-12(4-10)21(25)26/h2*1-6H,8-9H2,(H,20,24)(H,22,23).
What are the key properties of 2-[4-cyano-5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetic acid?
2-[4-cyano-5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetic acid has a molecular weight of 746.59 g/mol, XLogP of 4.00, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetic acid is sourced from PubChem (CID 161434047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).