(4-nitrophenyl) 3-phenylpropanoate

C15H13NO4 — CID 562076

IUPAC(4-nitrophenyl) 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13NO4/c17-15(11-6-12-4-2-1-3-5-12)20-14-9-7-13(8-10-14)16(18)19/h1-5,7-10H,6,11H2
InChIKeyGYFYEPQCKDJYCF-UHFFFAOYSA-N
MW271.27 g/mol
LogP3.13
Rot. Bonds5

About (4-nitrophenyl) 3-phenylpropanoate

(4-nitrophenyl) 3-phenylpropanoate (PubChem CID 562076) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is (4-nitrophenyl) 3-phenylpropanoate.

Molecular Properties

Compound Name(4-nitrophenyl) 3-phenylpropanoate
PubChem CID562076
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name(4-nitrophenyl) 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13NO4/c17-15(11-6-12-4-2-1-3-5-12)20-14-9-7-13(8-10-14)16(18)19/h1-5,7-10H,6,11H2
InChIKeyGYFYEPQCKDJYCF-UHFFFAOYSA-N
XLogP3.13
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 53.13
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-Nitrophenyl Acetate
CID 13243
4-Nitrophenyl butyrate
CID 75834
p-Nitrophenyl o-tolyl ether
CID 17123
4-Nitrophenyloctanoate
CID 97416
2-nitro-6H-dibenzo(b,d)pyran-6-one
CID 96137
4-Nitrophenyl phenylacetate
CID 532302
4-Nitrophenyl hexanoate
CID 567162
2-Acetoxy-5-nitrobenzyl chloride
CID 21619272
1-[4-(4-Nitrophenoxy)phenyl]ethanone
CID 238604
6-Nitro-2-benzopyrone
CID 75944
4-Nitrophenyl 2,2-dimethylpropanoate
CID 77859
4-Nitro-benzoic acid phenyl ester
CID 95884

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 3-phenylpropanoate?
The IUPAC name of (4-nitrophenyl) 3-phenylpropanoate (CID 562076) is (4-nitrophenyl) 3-phenylpropanoate.
What is the SMILES notation for (4-nitrophenyl) 3-phenylpropanoate?
The canonical SMILES for (4-nitrophenyl) 3-phenylpropanoate is O=C(CCc1ccccc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 3-phenylpropanoate?
The InChIKey is GYFYEPQCKDJYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c17-15(11-6-12-4-2-1-3-5-12)20-14-9-7-13(8-10-14)16(18)19/h1-5,7-10H,6,11H2.
What are the key properties of (4-nitrophenyl) 3-phenylpropanoate?
(4-nitrophenyl) 3-phenylpropanoate has a molecular weight of 271.27 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 3-phenylpropanoate is sourced from PubChem (CID 562076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).