(3-cyanophenyl)methyl 2-(4-phenylphenoxy)acetate

C22H17NO3 — CID 9140499

IUPAC(3-cyanophenyl)methyl 2-(4-phenylphenoxy)acetate
SMILESN#Cc1cccc(COC(=O)COc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C22H17NO3/c23-14-17-5-4-6-18(13-17)15-26-22(24)16-25-21-11-9-20(10-12-21)19-7-2-1-3-8-19/h1-13H,15-16H2
InChIKeyFTMDKQXTOIPOIF-UHFFFAOYSA-N
MW343.38 g/mol
LogP4.35
Rot. Bonds6

About (3-cyanophenyl)methyl 2-(4-phenylphenoxy)acetate

(3-cyanophenyl)methyl 2-(4-phenylphenoxy)acetate (PubChem CID 9140499) has the molecular formula C22H17NO3 and a molecular weight of 343.38 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 2-(4-phenylphenoxy)acetate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 2-(4-phenylphenoxy)acetate
PubChem CID9140499
Molecular FormulaC22H17NO3
Molecular Weight343.38 g/mol
Exact Mass343.12
IUPAC Name(3-cyanophenyl)methyl 2-(4-phenylphenoxy)acetate
SMILESN#Cc1cccc(COC(=O)COc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C22H17NO3/c23-14-17-5-4-6-18(13-17)15-26-22(24)16-25-21-11-9-20(10-12-21)19-7-2-1-3-8-19/h1-13H,15-16H2
InChIKeyFTMDKQXTOIPOIF-UHFFFAOYSA-N
XLogP4.35
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-cyanophenyl)methyl 2-(4-fluorophenoxy)acetate
CID 41383660
(3-cyanophenyl)methyl 2-(4-propanoylphenoxy)acetate
CID 7855036
(3-methylphenyl)methyl 2-(4-cyanophenoxy)acetate
CID 9141415
(3-cyanophenyl)methyl 4-(4-hydroxyphenyl)benzoate
CID 7133515
(3-cyanophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7763475
[4-[(2-phenoxyacetyl)oxymethyl]phenyl]methyl 2-phenoxyacetate
CID 2362107
(3-cyanophenyl)methyl 2-(3-aminophenyl)acetate
CID 62499042
benzyl 2-(4-iodophenoxy)acetate
CID 70249415
(3-cyanophenyl)methyl 2-phenoxypropanoate
CID 24671771
benzyl 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 27725620
(3-cyanophenyl)methyl 4-(2-chlorophenoxy)-3-oxobutanoate
CID 68850934
(3-cyanophenyl)methyl 2-phenylpropanoate
CID 175581307

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 2-(4-phenylphenoxy)acetate?
The IUPAC name of (3-cyanophenyl)methyl 2-(4-phenylphenoxy)acetate (CID 9140499) is (3-cyanophenyl)methyl 2-(4-phenylphenoxy)acetate.
What is the SMILES notation for (3-cyanophenyl)methyl 2-(4-phenylphenoxy)acetate?
The canonical SMILES for (3-cyanophenyl)methyl 2-(4-phenylphenoxy)acetate is N#Cc1cccc(COC(=O)COc2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of (3-cyanophenyl)methyl 2-(4-phenylphenoxy)acetate?
The InChIKey is FTMDKQXTOIPOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3/c23-14-17-5-4-6-18(13-17)15-26-22(24)16-25-21-11-9-20(10-12-21)19-7-2-1-3-8-19/h1-13H,15-16H2.
What are the key properties of (3-cyanophenyl)methyl 2-(4-phenylphenoxy)acetate?
(3-cyanophenyl)methyl 2-(4-phenylphenoxy)acetate has a molecular weight of 343.38 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl 2-(4-phenylphenoxy)acetate is sourced from PubChem (CID 9140499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).