(4-nitrophenyl) 3-(4-chlorophenyl)propanoate

C15H12ClNO4 — CID 19221006

IUPAC(4-nitrophenyl) 3-(4-chlorophenyl)propanoate
SMILESO=C(CCc1ccc(Cl)cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12ClNO4/c16-12-4-1-11(2-5-12)3-10-15(18)21-14-8-6-13(7-9-14)17(19)20/h1-2,4-9H,3,10H2
InChIKeyKLBIQTJIFKVIJX-UHFFFAOYSA-N
MW305.72 g/mol
LogP3.79
Rot. Bonds5

About (4-nitrophenyl) 3-(4-chlorophenyl)propanoate

(4-nitrophenyl) 3-(4-chlorophenyl)propanoate (PubChem CID 19221006) has the molecular formula C15H12ClNO4 and a molecular weight of 305.72 g/mol. Its IUPAC name is (4-nitrophenyl) 3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name(4-nitrophenyl) 3-(4-chlorophenyl)propanoate
PubChem CID19221006
Molecular FormulaC15H12ClNO4
Molecular Weight305.72 g/mol
Exact Mass305.05
IUPAC Name(4-nitrophenyl) 3-(4-chlorophenyl)propanoate
SMILESO=C(CCc1ccc(Cl)cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12ClNO4/c16-12-4-1-11(2-5-12)3-10-15(18)21-14-8-6-13(7-9-14)17(19)20/h1-2,4-9H,3,10H2
InChIKeyKLBIQTJIFKVIJX-UHFFFAOYSA-N
XLogP3.79
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 53.79
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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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 3-(4-chlorophenyl)propanoate?
The IUPAC name of (4-nitrophenyl) 3-(4-chlorophenyl)propanoate (CID 19221006) is (4-nitrophenyl) 3-(4-chlorophenyl)propanoate.
What is the SMILES notation for (4-nitrophenyl) 3-(4-chlorophenyl)propanoate?
The canonical SMILES for (4-nitrophenyl) 3-(4-chlorophenyl)propanoate is O=C(CCc1ccc(Cl)cc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 3-(4-chlorophenyl)propanoate?
The InChIKey is KLBIQTJIFKVIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO4/c16-12-4-1-11(2-5-12)3-10-15(18)21-14-8-6-13(7-9-14)17(19)20/h1-2,4-9H,3,10H2.
What are the key properties of (4-nitrophenyl) 3-(4-chlorophenyl)propanoate?
(4-nitrophenyl) 3-(4-chlorophenyl)propanoate has a molecular weight of 305.72 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 19221006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).