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

C19H17NO4 — CID 7855036

IUPAC(3-cyanophenyl)methyl 2-(4-propanoylphenoxy)acetate
SMILESCCC(=O)c1ccc(OCC(=O)OCc2cccc(C#N)c2)cc1
InChIInChI=1S/C19H17NO4/c1-2-18(21)16-6-8-17(9-7-16)23-13-19(22)24-12-15-5-3-4-14(10-15)11-20/h3-10H,2,12-13H2,1H3
InChIKeyURWGTEQZWXISTO-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.27
Rot. Bonds7

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

(3-cyanophenyl)methyl 2-(4-propanoylphenoxy)acetate (PubChem CID 7855036) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 2-(4-propanoylphenoxy)acetate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 2-(4-propanoylphenoxy)acetate
PubChem CID7855036
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name(3-cyanophenyl)methyl 2-(4-propanoylphenoxy)acetate
SMILESCCC(=O)c1ccc(OCC(=O)OCc2cccc(C#N)c2)cc1
InChIInChI=1S/C19H17NO4/c1-2-18(21)16-6-8-17(9-7-16)23-13-19(22)24-12-15-5-3-4-14(10-15)11-20/h3-10H,2,12-13H2,1H3
InChIKeyURWGTEQZWXISTO-UHFFFAOYSA-N
XLogP3.27
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-cyanophenyl)methyl 2-(4-fluorophenoxy)acetate
CID 41383660
(3-cyanophenyl)methyl 2-(4-phenylphenoxy)acetate
CID 9140499
(3-methylphenyl)methyl 2-(4-cyanophenoxy)acetate
CID 9141415
3-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]methyl]benzonitrile
CID 43185656
(3-cyanophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7983583
benzyl 2-[4-(2-aminoacetyl)phenoxy]acetate
CID 67246007
(3-cyanophenyl)methyl 2-(3-aminophenyl)acetate
CID 62499042
(3-methylphenyl) 2-(4-propanoylphenoxy)acetate
CID 78776923
(3-cyanophenyl)methyl 2-phenoxypropanoate
CID 24671771
(3-cyanophenyl)methyl 4-propan-2-ylbenzoate
CID 7969143
benzyl 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 27725620
benzyl 2-[3-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]acetate
CID 10576104

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 2-(4-propanoylphenoxy)acetate?
The IUPAC name of (3-cyanophenyl)methyl 2-(4-propanoylphenoxy)acetate (CID 7855036) is (3-cyanophenyl)methyl 2-(4-propanoylphenoxy)acetate.
What is the SMILES notation for (3-cyanophenyl)methyl 2-(4-propanoylphenoxy)acetate?
The canonical SMILES for (3-cyanophenyl)methyl 2-(4-propanoylphenoxy)acetate is CCC(=O)c1ccc(OCC(=O)OCc2cccc(C#N)c2)cc1.
What is the InChIKey of (3-cyanophenyl)methyl 2-(4-propanoylphenoxy)acetate?
The InChIKey is URWGTEQZWXISTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-2-18(21)16-6-8-17(9-7-16)23-13-19(22)24-12-15-5-3-4-14(10-15)11-20/h3-10H,2,12-13H2,1H3.
What are the key properties of (3-cyanophenyl)methyl 2-(4-propanoylphenoxy)acetate?
(3-cyanophenyl)methyl 2-(4-propanoylphenoxy)acetate has a molecular weight of 323.35 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl 2-(4-propanoylphenoxy)acetate is sourced from PubChem (CID 7855036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).