(4-methylphenyl) 6-decoxypyridine-3-carboxylate

C23H31NO3 — CID 20667991

IUPAC(4-methylphenyl) 6-decoxypyridine-3-carboxylate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C)cc2)cn1
InChIInChI=1S/C23H31NO3/c1-3-4-5-6-7-8-9-10-17-26-22-16-13-20(18-24-22)23(25)27-21-14-11-19(2)12-15-21/h11-16,18H,3-10,17H2,1-2H3
InChIKeySWUJRFXRUIKOBQ-UHFFFAOYSA-N
MW369.51 g/mol
LogP6.13
Rot. Bonds12

About (4-methylphenyl) 6-decoxypyridine-3-carboxylate

(4-methylphenyl) 6-decoxypyridine-3-carboxylate (PubChem CID 20667991) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is (4-methylphenyl) 6-decoxypyridine-3-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 6-decoxypyridine-3-carboxylate
PubChem CID20667991
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name(4-methylphenyl) 6-decoxypyridine-3-carboxylate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C)cc2)cn1
InChIInChI=1S/C23H31NO3/c1-3-4-5-6-7-8-9-10-17-26-22-16-13-20(18-24-22)23(25)27-21-14-11-19(2)12-15-21/h11-16,18H,3-10,17H2,1-2H3
InChIKeySWUJRFXRUIKOBQ-UHFFFAOYSA-N
XLogP6.13
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-hexoxyphenyl) 4-methylbenzoate
CID 7573884
(4-pentoxyphenyl) 4-methylbenzoate
CID 58933293
(4-methylphenyl) 4-butoxybenzoate
CID 23011518
(4-decoxyphenyl) 6-[(2S)-octan-2-yl]oxypyridine-3-carboxylate
CID 22845778
(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-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate
CID 15421400

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 6-decoxypyridine-3-carboxylate?
The IUPAC name of (4-methylphenyl) 6-decoxypyridine-3-carboxylate (CID 20667991) is (4-methylphenyl) 6-decoxypyridine-3-carboxylate.
What is the SMILES notation for (4-methylphenyl) 6-decoxypyridine-3-carboxylate?
The canonical SMILES for (4-methylphenyl) 6-decoxypyridine-3-carboxylate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C)cc2)cn1.
What is the InChIKey of (4-methylphenyl) 6-decoxypyridine-3-carboxylate?
The InChIKey is SWUJRFXRUIKOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3/c1-3-4-5-6-7-8-9-10-17-26-22-16-13-20(18-24-22)23(25)27-21-14-11-19(2)12-15-21/h11-16,18H,3-10,17H2,1-2H3.
What are the key properties of (4-methylphenyl) 6-decoxypyridine-3-carboxylate?
(4-methylphenyl) 6-decoxypyridine-3-carboxylate has a molecular weight of 369.51 g/mol, XLogP of 6.13, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 6-decoxypyridine-3-carboxylate is sourced from PubChem (CID 20667991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).