(6-methyl-3-pyridinyl) 4-pentoxybenzoate

C18H21NO3 — CID 4299217

IUPAC(6-methyl-3-pyridinyl) 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(C)nc2)cc1
InChIInChI=1S/C18H21NO3/c1-3-4-5-12-21-16-10-7-15(8-11-16)18(20)22-17-9-6-14(2)19-13-17/h6-11,13H,3-5,12H2,1-2H3
InChIKeyJBKOQSGRZUVFNX-UHFFFAOYSA-N
MW299.37 g/mol
LogP4.18
Rot. Bonds7

About (6-methyl-3-pyridinyl) 4-pentoxybenzoate

(6-methyl-3-pyridinyl) 4-pentoxybenzoate (PubChem CID 4299217) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is (6-methyl-3-pyridinyl) 4-pentoxybenzoate.

Molecular Properties

Compound Name(6-methyl-3-pyridinyl) 4-pentoxybenzoate
PubChem CID4299217
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name(6-methyl-3-pyridinyl) 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(C)nc2)cc1
InChIInChI=1S/C18H21NO3/c1-3-4-5-12-21-16-10-7-15(8-11-16)18(20)22-17-9-6-14(2)19-13-17/h6-11,13H,3-5,12H2,1-2H3
InChIKeyJBKOQSGRZUVFNX-UHFFFAOYSA-N
XLogP4.18
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-pentoxyphenyl) 4-methylbenzoate
CID 58933293
(4-hexoxyphenyl) 4-methylbenzoate
CID 7573884
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
[4-(4-pentoxybenzoyl)phenyl] 4-pentoxybenzoate
CID 21133479
(4-pentoxyphenyl) 4-acetyloxybenzoate
CID 101317512

Frequently Asked Questions

What is the IUPAC name of (6-methyl-3-pyridinyl) 4-pentoxybenzoate?
The IUPAC name of (6-methyl-3-pyridinyl) 4-pentoxybenzoate (CID 4299217) is (6-methyl-3-pyridinyl) 4-pentoxybenzoate.
What is the SMILES notation for (6-methyl-3-pyridinyl) 4-pentoxybenzoate?
The canonical SMILES for (6-methyl-3-pyridinyl) 4-pentoxybenzoate is CCCCCOc1ccc(C(=O)Oc2ccc(C)nc2)cc1.
What is the InChIKey of (6-methyl-3-pyridinyl) 4-pentoxybenzoate?
The InChIKey is JBKOQSGRZUVFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-3-4-5-12-21-16-10-7-15(8-11-16)18(20)22-17-9-6-14(2)19-13-17/h6-11,13H,3-5,12H2,1-2H3.
What are the key properties of (6-methyl-3-pyridinyl) 4-pentoxybenzoate?
(6-methyl-3-pyridinyl) 4-pentoxybenzoate has a molecular weight of 299.37 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-3-pyridinyl) 4-pentoxybenzoate is sourced from PubChem (CID 4299217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).