(4-fluorophenyl) 3-(2-nitrophenyl)propanoate

C15H12FNO4 — CID 156509085

IUPAC(4-fluorophenyl) 3-(2-nitrophenyl)propanoate
SMILESO=C(CCc1ccccc1[N+](=O)[O-])Oc1ccc(F)cc1
InChIInChI=1S/C15H12FNO4/c16-12-6-8-13(9-7-12)21-15(18)10-5-11-3-1-2-4-14(11)17(19)20/h1-4,6-9H,5,10H2
InChIKeyGTDFXCDWUGFBEO-UHFFFAOYSA-N
MW289.26 g/mol
LogP3.27
Rot. Bonds5

About (4-fluorophenyl) 3-(2-nitrophenyl)propanoate

(4-fluorophenyl) 3-(2-nitrophenyl)propanoate (PubChem CID 156509085) has the molecular formula C15H12FNO4 and a molecular weight of 289.26 g/mol. Its IUPAC name is (4-fluorophenyl) 3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Name(4-fluorophenyl) 3-(2-nitrophenyl)propanoate
PubChem CID156509085
Molecular FormulaC15H12FNO4
Molecular Weight289.26 g/mol
Exact Mass289.08
IUPAC Name(4-fluorophenyl) 3-(2-nitrophenyl)propanoate
SMILESO=C(CCc1ccccc1[N+](=O)[O-])Oc1ccc(F)cc1
InChIInChI=1S/C15H12FNO4/c16-12-6-8-13(9-7-12)21-15(18)10-5-11-3-1-2-4-14(11)17(19)20/h1-4,6-9H,5,10H2
InChIKeyGTDFXCDWUGFBEO-UHFFFAOYSA-N
XLogP3.27
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-fluorophenyl) 3-phenylpropanoate
CID 562084
methyl 3-(2-nitrophenyl)propanoate;3-(2-nitrophenyl)propanoic acid
CID 169232729
fluoro 2-(2-nitrophenyl)acetate
CID 174655979
2-(2-nitrophenyl)-N-oxoacetamide
CID 174738474
methyl 2-(2-nitrophenyl)acetate
CID 520464
3-(2-fluoro-3-nitrophenyl)propanoic acid
CID 107350213
(4-iodophenyl) 2-(2-nitrophenoxy)acetate
CID 7924345
(2-methyl-3-nitrophenyl) 3-phenylpropanoate
CID 570503
2-fluoroethyl-bis(4-fluorophenyl)-[(2-nitrophenyl)methoxy]silane
CID 57253892
phosphono 4-(2-nitrophenyl)butanoate
CID 175249180
(2-nitrophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848591
methyl 4-[(2-fluoro-3-nitrophenyl)methyl-methylamino]butanoate
CID 107350585

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 3-(2-nitrophenyl)propanoate?
The IUPAC name of (4-fluorophenyl) 3-(2-nitrophenyl)propanoate (CID 156509085) is (4-fluorophenyl) 3-(2-nitrophenyl)propanoate.
What is the SMILES notation for (4-fluorophenyl) 3-(2-nitrophenyl)propanoate?
The canonical SMILES for (4-fluorophenyl) 3-(2-nitrophenyl)propanoate is O=C(CCc1ccccc1[N+](=O)[O-])Oc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl) 3-(2-nitrophenyl)propanoate?
The InChIKey is GTDFXCDWUGFBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO4/c16-12-6-8-13(9-7-12)21-15(18)10-5-11-3-1-2-4-14(11)17(19)20/h1-4,6-9H,5,10H2.
What are the key properties of (4-fluorophenyl) 3-(2-nitrophenyl)propanoate?
(4-fluorophenyl) 3-(2-nitrophenyl)propanoate has a molecular weight of 289.26 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 3-(2-nitrophenyl)propanoate is sourced from PubChem (CID 156509085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).