(2-chloro-4-cyanophenyl) 2-(3-fluorophenoxy)acetate

C15H9ClFNO3 — CID 8928410

IUPAC(2-chloro-4-cyanophenyl) 2-(3-fluorophenoxy)acetate
SMILESN#Cc1ccc(OC(=O)COc2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C15H9ClFNO3/c16-13-6-10(8-18)4-5-14(13)21-15(19)9-20-12-3-1-2-11(17)7-12/h1-7H,9H2
InChIKeyDKHWWFVBPRECBY-UHFFFAOYSA-N
MW305.69 g/mol
LogP3.34
Rot. Bonds4

About (2-chloro-4-cyanophenyl) 2-(3-fluorophenoxy)acetate

(2-chloro-4-cyanophenyl) 2-(3-fluorophenoxy)acetate (PubChem CID 8928410) has the molecular formula C15H9ClFNO3 and a molecular weight of 305.69 g/mol. Its IUPAC name is (2-chloro-4-cyanophenyl) 2-(3-fluorophenoxy)acetate.

Molecular Properties

Compound Name(2-chloro-4-cyanophenyl) 2-(3-fluorophenoxy)acetate
PubChem CID8928410
Molecular FormulaC15H9ClFNO3
Molecular Weight305.69 g/mol
Exact Mass305.03
IUPAC Name(2-chloro-4-cyanophenyl) 2-(3-fluorophenoxy)acetate
SMILESN#Cc1ccc(OC(=O)COc2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C15H9ClFNO3/c16-13-6-10(8-18)4-5-14(13)21-15(19)9-20-12-3-1-2-11(17)7-12/h1-7H,9H2
InChIKeyDKHWWFVBPRECBY-UHFFFAOYSA-N
XLogP3.34
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.69
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-cyanophenyl) 2-(2-chloro-4-fluorophenoxy)acetate
CID 18286354
(4-cyano-2-methoxyphenyl) 2-phenoxyacetate
CID 2715586
[2-(4-cyanoanilino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate
CID 8915640
N-(3-cyanophenyl)-2-(3-fluorophenoxy)acetamide
CID 2709220
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluorophenoxy)acetate
CID 8914655
2-(2-chloro-4-cyanophenoxy)-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 8977275
4-[3-(3-fluorophenoxy)propoxy]benzonitrile
CID 43289409
naphthalen-1-yl 2-(2-chloro-4-fluorophenoxy)acetate
CID 18226934
(2-chloro-4-cyanophenyl) 3-(4-chlorophenyl)propanoate
CID 16575045
(2-chloro-4-nitrophenyl) 2-(3-bromophenoxy)acetate
CID 8881641
(4-cyano-2-methoxyphenyl) 2-(3-fluorophenyl)acetate
CID 26891903
(4-cyanophenyl) 2-(4-chlorophenoxy)acetate
CID 4810628

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyanophenyl) 2-(3-fluorophenoxy)acetate?
The IUPAC name of (2-chloro-4-cyanophenyl) 2-(3-fluorophenoxy)acetate (CID 8928410) is (2-chloro-4-cyanophenyl) 2-(3-fluorophenoxy)acetate.
What is the SMILES notation for (2-chloro-4-cyanophenyl) 2-(3-fluorophenoxy)acetate?
The canonical SMILES for (2-chloro-4-cyanophenyl) 2-(3-fluorophenoxy)acetate is N#Cc1ccc(OC(=O)COc2cccc(F)c2)c(Cl)c1.
What is the InChIKey of (2-chloro-4-cyanophenyl) 2-(3-fluorophenoxy)acetate?
The InChIKey is DKHWWFVBPRECBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFNO3/c16-13-6-10(8-18)4-5-14(13)21-15(19)9-20-12-3-1-2-11(17)7-12/h1-7H,9H2.
What are the key properties of (2-chloro-4-cyanophenyl) 2-(3-fluorophenoxy)acetate?
(2-chloro-4-cyanophenyl) 2-(3-fluorophenoxy)acetate has a molecular weight of 305.69 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyanophenyl) 2-(3-fluorophenoxy)acetate is sourced from PubChem (CID 8928410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).