(3-methyl-2-pyridin-2-yloxyphenyl) 4-methylbenzoate

C20H17NO3 — CID 122204207

IUPAC(3-methyl-2-pyridin-2-yloxyphenyl) 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc(C)c2Oc2ccccn2)cc1
InChIInChI=1S/C20H17NO3/c1-14-9-11-16(12-10-14)20(22)23-17-7-5-6-15(2)19(17)24-18-8-3-4-13-21-18/h3-13H,1-2H3
InChIKeyHLIYUEQVMAHKIR-UHFFFAOYSA-N
MW319.36 g/mol
LogP4.71
Rot. Bonds4

About (3-methyl-2-pyridin-2-yloxyphenyl) 4-methylbenzoate

(3-methyl-2-pyridin-2-yloxyphenyl) 4-methylbenzoate (PubChem CID 122204207) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is (3-methyl-2-pyridin-2-yloxyphenyl) 4-methylbenzoate.

Molecular Properties

Compound Name(3-methyl-2-pyridin-2-yloxyphenyl) 4-methylbenzoate
PubChem CID122204207
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Name(3-methyl-2-pyridin-2-yloxyphenyl) 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc(C)c2Oc2ccccn2)cc1
InChIInChI=1S/C20H17NO3/c1-14-9-11-16(12-10-14)20(22)23-17-7-5-6-15(2)19(17)24-18-8-3-4-13-21-18/h3-13H,1-2H3
InChIKeyHLIYUEQVMAHKIR-UHFFFAOYSA-N
XLogP4.71
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 54.71
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

4-methyl-3-pyridin-2-yloxybenzoic acid
CID 55031137
[8-(4-methylbenzoyl)oxynaphthalen-1-yl] 4-methylbenzoate
CID 137412907
(2,3-dimethylphenyl) 4-phenylbenzoate
CID 1228166
[6-chloro-3-(2-methylphenoxy)pyridazin-4-yl] 4-methylbenzoate
CID 57464521
(3-benzoyloxy-2-pyridin-2-ylphenyl) benzoate
CID 46187631
(2-tert-butylperoxy-3-methylphenyl) benzoate
CID 87432584
(3-benzoyl-5-methyl-2-pyridin-2-yloxyphenyl)-phenylmethanone
CID 132610001
pyridin-2-yl 3,4-dimethoxybenzoate
CID 35206042
[5-(4-methylbenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-methylbenzoate
CID 11134561
(2-acetyl-3-methoxyphenyl) 4-methylbenzoate
CID 10334058
(3-acetyloxy-2-pyridin-2-ylphenyl) benzoate
CID 46187630
2-(2-pyridin-2-yloxyphenoxy)but-2-enoic acid
CID 70557926

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-pyridin-2-yloxyphenyl) 4-methylbenzoate?
The IUPAC name of (3-methyl-2-pyridin-2-yloxyphenyl) 4-methylbenzoate (CID 122204207) is (3-methyl-2-pyridin-2-yloxyphenyl) 4-methylbenzoate.
What is the SMILES notation for (3-methyl-2-pyridin-2-yloxyphenyl) 4-methylbenzoate?
The canonical SMILES for (3-methyl-2-pyridin-2-yloxyphenyl) 4-methylbenzoate is Cc1ccc(C(=O)Oc2cccc(C)c2Oc2ccccn2)cc1.
What is the InChIKey of (3-methyl-2-pyridin-2-yloxyphenyl) 4-methylbenzoate?
The InChIKey is HLIYUEQVMAHKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3/c1-14-9-11-16(12-10-14)20(22)23-17-7-5-6-15(2)19(17)24-18-8-3-4-13-21-18/h3-13H,1-2H3.
What are the key properties of (3-methyl-2-pyridin-2-yloxyphenyl) 4-methylbenzoate?
(3-methyl-2-pyridin-2-yloxyphenyl) 4-methylbenzoate has a molecular weight of 319.36 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-pyridin-2-yloxyphenyl) 4-methylbenzoate is sourced from PubChem (CID 122204207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).