(4-cyanophenyl)methyl 2-(2,4,6-trimethylphenoxy)acetate

C19H19NO3 — CID 7997786

IUPAC(4-cyanophenyl)methyl 2-(2,4,6-trimethylphenoxy)acetate
SMILESCc1cc(C)c(OCC(=O)OCc2ccc(C#N)cc2)c(C)c1
InChIInChI=1S/C19H19NO3/c1-13-8-14(2)19(15(3)9-13)23-12-18(21)22-11-17-6-4-16(10-20)5-7-17/h4-9H,11-12H2,1-3H3
InChIKeyOTKWMIBONKBVCA-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.61
Rot. Bonds5

About (4-cyanophenyl)methyl 2-(2,4,6-trimethylphenoxy)acetate

(4-cyanophenyl)methyl 2-(2,4,6-trimethylphenoxy)acetate (PubChem CID 7997786) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 2-(2,4,6-trimethylphenoxy)acetate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 2-(2,4,6-trimethylphenoxy)acetate
PubChem CID7997786
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name(4-cyanophenyl)methyl 2-(2,4,6-trimethylphenoxy)acetate
SMILESCc1cc(C)c(OCC(=O)OCc2ccc(C#N)cc2)c(C)c1
InChIInChI=1S/C19H19NO3/c1-13-8-14(2)19(15(3)9-13)23-12-18(21)22-11-17-6-4-16(10-20)5-7-17/h4-9H,11-12H2,1-3H3
InChIKeyOTKWMIBONKBVCA-UHFFFAOYSA-N
XLogP3.61
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methylphenyl)methyl 2-(4-cyanophenoxy)acetate
CID 9141415
(4-methylsulfanylphenyl)methyl 2-(4-cyanophenoxy)acetate
CID 7843363
(4-cyanophenyl)methyl 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
CID 7804150
methyl 5-[[2-(2,4,6-trimethylphenoxy)acetyl]oxymethyl]furan-2-carboxylate
CID 7997628
benzyl 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 27725620
3,5-dimethyl-4-[(4-methylphenyl)methoxy]benzonitrile
CID 65472094
(3-fluoro-4-methoxyphenyl)methyl 2-(4-cyanophenoxy)acetate
CID 7843015
2-[(4-cyanophenyl)methoxy]-2-oxoethanesulfinate
CID 69304261
(4-cyanophenyl)methyl 3-methylbenzoate
CID 2563042
4-[2-(4-chloro-2,6-dimethylphenoxy)acetyl]benzonitrile
CID 62030810
2-(4-cyano-2,6-dimethylphenoxy)acetic acid
CID 65455986
(4-cyanophenyl)methyl 3-(4-methylphenyl)prop-2-enoate
CID 3898761

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 2-(2,4,6-trimethylphenoxy)acetate?
The IUPAC name of (4-cyanophenyl)methyl 2-(2,4,6-trimethylphenoxy)acetate (CID 7997786) is (4-cyanophenyl)methyl 2-(2,4,6-trimethylphenoxy)acetate.
What is the SMILES notation for (4-cyanophenyl)methyl 2-(2,4,6-trimethylphenoxy)acetate?
The canonical SMILES for (4-cyanophenyl)methyl 2-(2,4,6-trimethylphenoxy)acetate is Cc1cc(C)c(OCC(=O)OCc2ccc(C#N)cc2)c(C)c1.
What is the InChIKey of (4-cyanophenyl)methyl 2-(2,4,6-trimethylphenoxy)acetate?
The InChIKey is OTKWMIBONKBVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-13-8-14(2)19(15(3)9-13)23-12-18(21)22-11-17-6-4-16(10-20)5-7-17/h4-9H,11-12H2,1-3H3.
What are the key properties of (4-cyanophenyl)methyl 2-(2,4,6-trimethylphenoxy)acetate?
(4-cyanophenyl)methyl 2-(2,4,6-trimethylphenoxy)acetate has a molecular weight of 309.37 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 2-(2,4,6-trimethylphenoxy)acetate is sourced from PubChem (CID 7997786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).