(2-chloro-6-fluorophenyl)methyl 2-(4-nitrophenyl)acetate

C15H11ClFNO4 — CID 2953905

IUPAC(2-chloro-6-fluorophenyl)methyl 2-(4-nitrophenyl)acetate
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)OCc1c(F)cccc1Cl
InChIInChI=1S/C15H11ClFNO4/c16-13-2-1-3-14(17)12(13)9-22-15(19)8-10-4-6-11(7-5-10)18(20)21/h1-7H,8-9H2
InChIKeyATBMJCFIMUJGKP-UHFFFAOYSA-N
MW323.71 g/mol
LogP3.67
Rot. Bonds5

About (2-chloro-6-fluorophenyl)methyl 2-(4-nitrophenyl)acetate

(2-chloro-6-fluorophenyl)methyl 2-(4-nitrophenyl)acetate (PubChem CID 2953905) has the molecular formula C15H11ClFNO4 and a molecular weight of 323.71 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 2-(4-nitrophenyl)acetate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 2-(4-nitrophenyl)acetate
PubChem CID2953905
Molecular FormulaC15H11ClFNO4
Molecular Weight323.71 g/mol
Exact Mass323.04
IUPAC Name(2-chloro-6-fluorophenyl)methyl 2-(4-nitrophenyl)acetate
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)OCc1c(F)cccc1Cl
InChIInChI=1S/C15H11ClFNO4/c16-13-2-1-3-14(17)12(13)9-22-15(19)8-10-4-6-11(7-5-10)18(20)21/h1-7H,8-9H2
InChIKeyATBMJCFIMUJGKP-UHFFFAOYSA-N
XLogP3.67
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.71
LogP ≤ 53.67
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 (2-chloro-6-fluorophenyl)methyl 2-(4-nitrophenyl)acetate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 2-(4-nitrophenyl)acetate (CID 2953905) is (2-chloro-6-fluorophenyl)methyl 2-(4-nitrophenyl)acetate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 2-(4-nitrophenyl)acetate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 2-(4-nitrophenyl)acetate is O=C(Cc1ccc([N+](=O)[O-])cc1)OCc1c(F)cccc1Cl.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 2-(4-nitrophenyl)acetate?
The InChIKey is ATBMJCFIMUJGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFNO4/c16-13-2-1-3-14(17)12(13)9-22-15(19)8-10-4-6-11(7-5-10)18(20)21/h1-7H,8-9H2.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 2-(4-nitrophenyl)acetate?
(2-chloro-6-fluorophenyl)methyl 2-(4-nitrophenyl)acetate has a molecular weight of 323.71 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 2-(4-nitrophenyl)acetate is sourced from PubChem (CID 2953905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).