ethyl 5-(3-nitrophenyl)-2-phenylpentanoate

C19H21NO4 — CID 53237889

IUPACethyl 5-(3-nitrophenyl)-2-phenylpentanoate
SMILESCCOC(=O)C(CCCc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C19H21NO4/c1-2-24-19(21)18(16-10-4-3-5-11-16)13-7-9-15-8-6-12-17(14-15)20(22)23/h3-6,8,10-12,14,18H,2,7,9,13H2,1H3
InChIKeyJTBZYHMGUVXRFD-UHFFFAOYSA-N
MW327.38 g/mol
LogP4.26
Rot. Bonds8

About ethyl 5-(3-nitrophenyl)-2-phenylpentanoate

ethyl 5-(3-nitrophenyl)-2-phenylpentanoate (PubChem CID 53237889) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is ethyl 5-(3-nitrophenyl)-2-phenylpentanoate.

Molecular Properties

Compound Nameethyl 5-(3-nitrophenyl)-2-phenylpentanoate
PubChem CID53237889
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Nameethyl 5-(3-nitrophenyl)-2-phenylpentanoate
SMILESCCOC(=O)C(CCCc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C19H21NO4/c1-2-24-19(21)18(16-10-4-3-5-11-16)13-7-9-15-8-6-12-17(14-15)20(22)23/h3-6,8,10-12,14,18H,2,7,9,13H2,1H3
InChIKeyJTBZYHMGUVXRFD-UHFFFAOYSA-N
XLogP4.26
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.26
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-nitrophenyl)-2-phenylpentanoate?
The IUPAC name of ethyl 5-(3-nitrophenyl)-2-phenylpentanoate (CID 53237889) is ethyl 5-(3-nitrophenyl)-2-phenylpentanoate.
What is the SMILES notation for ethyl 5-(3-nitrophenyl)-2-phenylpentanoate?
The canonical SMILES for ethyl 5-(3-nitrophenyl)-2-phenylpentanoate is CCOC(=O)C(CCCc1cccc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of ethyl 5-(3-nitrophenyl)-2-phenylpentanoate?
The InChIKey is JTBZYHMGUVXRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-2-24-19(21)18(16-10-4-3-5-11-16)13-7-9-15-8-6-12-17(14-15)20(22)23/h3-6,8,10-12,14,18H,2,7,9,13H2,1H3.
What are the key properties of ethyl 5-(3-nitrophenyl)-2-phenylpentanoate?
ethyl 5-(3-nitrophenyl)-2-phenylpentanoate has a molecular weight of 327.38 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-nitrophenyl)-2-phenylpentanoate is sourced from PubChem (CID 53237889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).