(4-nitrophenyl) (E)-3-(3-fluorophenyl)prop-2-enoate

C15H10FNO4 — CID 8764606

IUPAC(4-nitrophenyl) (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc(F)c1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H10FNO4/c16-12-3-1-2-11(10-12)4-9-15(18)21-14-7-5-13(6-8-14)17(19)20/h1-10H/b9-4+
InChIKeyNOXAIKLZJDWASV-RUDMXATFSA-N
MW287.25 g/mol
LogP3.35
Rot. Bonds4

About (4-nitrophenyl) (E)-3-(3-fluorophenyl)prop-2-enoate

(4-nitrophenyl) (E)-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 8764606) has the molecular formula C15H10FNO4 and a molecular weight of 287.25 g/mol. Its IUPAC name is (4-nitrophenyl) (E)-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-nitrophenyl) (E)-3-(3-fluorophenyl)prop-2-enoate
PubChem CID8764606
Molecular FormulaC15H10FNO4
Molecular Weight287.25 g/mol
Exact Mass287.06
IUPAC Name(4-nitrophenyl) (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc(F)c1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H10FNO4/c16-12-3-1-2-11(10-12)4-9-15(18)21-14-7-5-13(6-8-14)17(19)20/h1-10H/b9-4+
InChIKeyNOXAIKLZJDWASV-RUDMXATFSA-N
XLogP3.35
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) (E)-3-(3-methylphenyl)prop-2-enoate
CID 43000272
3-(3-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 4149722
(E)-3-(3-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 6021810
(4-iodophenyl) (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7924352
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455
(4-nitrophenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 43013492
(E)-4-(3-fluorophenyl)-2-[(4-nitrophenyl)methylidene]-1-phenylbut-3-en-1-one
CID 146167167
(3-fluorophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 175109275
(4-cyanophenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765921
(4-nitrophenyl) (E)-3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 98469177
(3,4-dimethylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2397320
(E)-3-(3-fluorophenyl)-N-(2-hydroxy-5-nitrophenyl)prop-2-enamide
CID 84554354

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (E)-3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of (4-nitrophenyl) (E)-3-(3-fluorophenyl)prop-2-enoate (CID 8764606) is (4-nitrophenyl) (E)-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for (4-nitrophenyl) (E)-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for (4-nitrophenyl) (E)-3-(3-fluorophenyl)prop-2-enoate is O=C(/C=C/c1cccc(F)c1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) (E)-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is NOXAIKLZJDWASV-RUDMXATFSA-N. The full InChI is InChI=1S/C15H10FNO4/c16-12-3-1-2-11(10-12)4-9-15(18)21-14-7-5-13(6-8-14)17(19)20/h1-10H/b9-4+.
What are the key properties of (4-nitrophenyl) (E)-3-(3-fluorophenyl)prop-2-enoate?
(4-nitrophenyl) (E)-3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 287.25 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (E)-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 8764606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).