1-(3-nitrophenyl)ethyl 2-chloro-4-fluorobenzoate

C15H11ClFNO4 — CID 18091011

IUPAC1-(3-nitrophenyl)ethyl 2-chloro-4-fluorobenzoate
SMILESCC(OC(=O)c1ccc(F)cc1Cl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H11ClFNO4/c1-9(10-3-2-4-12(7-10)18(20)21)22-15(19)13-6-5-11(17)8-14(13)16/h2-9H,1H3
InChIKeyOLESDXFOPDJQAF-UHFFFAOYSA-N
MW323.71 g/mol
LogP4.31
Rot. Bonds4

About 1-(3-nitrophenyl)ethyl 2-chloro-4-fluorobenzoate

1-(3-nitrophenyl)ethyl 2-chloro-4-fluorobenzoate (PubChem CID 18091011) has the molecular formula C15H11ClFNO4 and a molecular weight of 323.71 g/mol. Its IUPAC name is 1-(3-nitrophenyl)ethyl 2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name1-(3-nitrophenyl)ethyl 2-chloro-4-fluorobenzoate
PubChem CID18091011
Molecular FormulaC15H11ClFNO4
Molecular Weight323.71 g/mol
Exact Mass323.04
IUPAC Name1-(3-nitrophenyl)ethyl 2-chloro-4-fluorobenzoate
SMILESCC(OC(=O)c1ccc(F)cc1Cl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H11ClFNO4/c1-9(10-3-2-4-12(7-10)18(20)21)22-15(19)13-6-5-11(17)8-14(13)16/h2-9H,1H3
InChIKeyOLESDXFOPDJQAF-UHFFFAOYSA-N
XLogP4.31
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.71
LogP ≤ 54.31
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 1-(3-nitrophenyl)ethyl 2-chloro-4-fluorobenzoate?
The IUPAC name of 1-(3-nitrophenyl)ethyl 2-chloro-4-fluorobenzoate (CID 18091011) is 1-(3-nitrophenyl)ethyl 2-chloro-4-fluorobenzoate.
What is the SMILES notation for 1-(3-nitrophenyl)ethyl 2-chloro-4-fluorobenzoate?
The canonical SMILES for 1-(3-nitrophenyl)ethyl 2-chloro-4-fluorobenzoate is CC(OC(=O)c1ccc(F)cc1Cl)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)ethyl 2-chloro-4-fluorobenzoate?
The InChIKey is OLESDXFOPDJQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFNO4/c1-9(10-3-2-4-12(7-10)18(20)21)22-15(19)13-6-5-11(17)8-14(13)16/h2-9H,1H3.
What are the key properties of 1-(3-nitrophenyl)ethyl 2-chloro-4-fluorobenzoate?
1-(3-nitrophenyl)ethyl 2-chloro-4-fluorobenzoate has a molecular weight of 323.71 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)ethyl 2-chloro-4-fluorobenzoate is sourced from PubChem (CID 18091011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).