(3-pyridin-2-ylphenyl) 2-ethyl-2-methylbutanoate

C18H21NO2 — CID 59386515

IUPAC(3-pyridin-2-ylphenyl) 2-ethyl-2-methylbutanoate
SMILESCCC(C)(CC)C(=O)Oc1cccc(-c2ccccn2)c1
InChIInChI=1S/C18H21NO2/c1-4-18(3,5-2)17(20)21-15-10-8-9-14(13-15)16-11-6-7-12-19-16/h6-13H,4-5H2,1-3H3
InChIKeyMUMMDJWYVZSMOS-UHFFFAOYSA-N
MW283.37 g/mol
LogP4.48
Rot. Bonds5

About (3-pyridin-2-ylphenyl) 2-ethyl-2-methylbutanoate

(3-pyridin-2-ylphenyl) 2-ethyl-2-methylbutanoate (PubChem CID 59386515) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is (3-pyridin-2-ylphenyl) 2-ethyl-2-methylbutanoate.

Molecular Properties

Compound Name(3-pyridin-2-ylphenyl) 2-ethyl-2-methylbutanoate
PubChem CID59386515
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name(3-pyridin-2-ylphenyl) 2-ethyl-2-methylbutanoate
SMILESCCC(C)(CC)C(=O)Oc1cccc(-c2ccccn2)c1
InChIInChI=1S/C18H21NO2/c1-4-18(3,5-2)17(20)21-15-10-8-9-14(13-15)16-11-6-7-12-19-16/h6-13H,4-5H2,1-3H3
InChIKeyMUMMDJWYVZSMOS-UHFFFAOYSA-N
XLogP4.48
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-pyridin-2-ylphenyl) 2-ethyl-2-methylbutanoate?
The IUPAC name of (3-pyridin-2-ylphenyl) 2-ethyl-2-methylbutanoate (CID 59386515) is (3-pyridin-2-ylphenyl) 2-ethyl-2-methylbutanoate.
What is the SMILES notation for (3-pyridin-2-ylphenyl) 2-ethyl-2-methylbutanoate?
The canonical SMILES for (3-pyridin-2-ylphenyl) 2-ethyl-2-methylbutanoate is CCC(C)(CC)C(=O)Oc1cccc(-c2ccccn2)c1.
What is the InChIKey of (3-pyridin-2-ylphenyl) 2-ethyl-2-methylbutanoate?
The InChIKey is MUMMDJWYVZSMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-4-18(3,5-2)17(20)21-15-10-8-9-14(13-15)16-11-6-7-12-19-16/h6-13H,4-5H2,1-3H3.
What are the key properties of (3-pyridin-2-ylphenyl) 2-ethyl-2-methylbutanoate?
(3-pyridin-2-ylphenyl) 2-ethyl-2-methylbutanoate has a molecular weight of 283.37 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pyridin-2-ylphenyl) 2-ethyl-2-methylbutanoate is sourced from PubChem (CID 59386515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).