3-[4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]prop-2-enoic acid

C14H9FN2O5 — CID 66917538

IUPAC3-[4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnccc1Oc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C14H9FN2O5/c15-11-7-10(17(20)21)2-3-13(11)22-12-5-6-16-8-9(12)1-4-14(18)19/h1-8H,(H,18,19)
InChIKeyJHCBPSIXEKRLNE-UHFFFAOYSA-N
MW304.23 g/mol
LogP3.02
Rot. Bonds5

About 3-[4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]prop-2-enoic acid

3-[4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]prop-2-enoic acid (PubChem CID 66917538) has the molecular formula C14H9FN2O5 and a molecular weight of 304.23 g/mol. Its IUPAC name is 3-[4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]prop-2-enoic acid
PubChem CID66917538
Molecular FormulaC14H9FN2O5
Molecular Weight304.23 g/mol
Exact Mass304.05
IUPAC Name3-[4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnccc1Oc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C14H9FN2O5/c15-11-7-10(17(20)21)2-3-13(11)22-12-5-6-16-8-9(12)1-4-14(18)19/h1-8H,(H,18,19)
InChIKeyJHCBPSIXEKRLNE-UHFFFAOYSA-N
XLogP3.02
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

4-(2-fluoro-4-nitrophenoxy)-3-iodopyridine
CID 59852937
tert-butyl (E)-3-[4-(4-nitrophenoxy)-3-pyridinyl]prop-2-enoate
CID 59853007
2-(2-fluoro-4-nitrophenoxy)pyridine-4-carboxylic acid
CID 61038317
1-[3-(2-fluoro-4-nitrophenoxy)phenyl]ethanone
CID 47184501
2-fluoro-6-(2-fluoro-4-nitrophenoxy)benzoic acid
CID 79515985
4-fluoro-2-(2-fluoro-4-nitrophenoxy)benzoic acid
CID 107016673
5-chloro-2-(2-fluoro-4-nitrophenoxy)benzoic acid
CID 61395827
(E)-3-[2-(cyclopropylmethoxy)-5-nitrophenyl]prop-2-enoic acid
CID 29058005
2-(2-fluoro-4-nitrophenoxy)phenol
CID 60869522
7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine-2-carboxylic acid
CID 59424536
3-[4-(4-amino-2-fluorophenoxy)-3-pyridinyl]-1-(4-aminopiperidin-1-yl)prop-2-en-1-one
CID 141149496
(E)-3-[2-(4-bromo-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 43313447

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]prop-2-enoic acid (CID 66917538) is 3-[4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]prop-2-enoic acid is O=C(O)C=Cc1cnccc1Oc1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 3-[4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is JHCBPSIXEKRLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN2O5/c15-11-7-10(17(20)21)2-3-13(11)22-12-5-6-16-8-9(12)1-4-14(18)19/h1-8H,(H,18,19).
What are the key properties of 3-[4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]prop-2-enoic acid?
3-[4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 304.23 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 66917538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).