(4-decoxyphenyl) 6-[(2S)-octan-2-yl]oxypyridine-3-carboxylate

C30H45NO4 — CID 22845778

IUPAC(4-decoxyphenyl) 6-[(2S)-octan-2-yl]oxypyridine-3-carboxylate
SMILESCCCCCCCCCCOc1ccc(OC(=O)c2ccc(O[C@@H](C)CCCCCC)nc2)cc1
InChIInChI=1S/C30H45NO4/c1-4-6-8-10-11-12-13-15-23-33-27-18-20-28(21-19-27)35-30(32)26-17-22-29(31-24-26)34-25(3)16-14-9-7-5-2/h17-22,24-25H,4-16,23H2,1-3H3/t25-/m0/s1
InChIKeyXKAJPNFQTQFXAO-VWLOTQADSA-N
MW483.69 g/mol
LogP8.56
Rot. Bonds19

About (4-decoxyphenyl) 6-[(2S)-octan-2-yl]oxypyridine-3-carboxylate

(4-decoxyphenyl) 6-[(2S)-octan-2-yl]oxypyridine-3-carboxylate (PubChem CID 22845778) has the molecular formula C30H45NO4 and a molecular weight of 483.69 g/mol. Its IUPAC name is (4-decoxyphenyl) 6-[(2S)-octan-2-yl]oxypyridine-3-carboxylate.

Molecular Properties

Compound Name(4-decoxyphenyl) 6-[(2S)-octan-2-yl]oxypyridine-3-carboxylate
PubChem CID22845778
Molecular FormulaC30H45NO4
Molecular Weight483.69 g/mol
Exact Mass483.33
IUPAC Name(4-decoxyphenyl) 6-[(2S)-octan-2-yl]oxypyridine-3-carboxylate
SMILESCCCCCCCCCCOc1ccc(OC(=O)c2ccc(O[C@@H](C)CCCCCC)nc2)cc1
InChIInChI=1S/C30H45NO4/c1-4-6-8-10-11-12-13-15-23-33-27-18-20-28(21-19-27)35-30(32)26-17-22-29(31-24-26)34-25(3)16-14-9-7-5-2/h17-22,24-25H,4-16,23H2,1-3H3/t25-/m0/s1
InChIKeyXKAJPNFQTQFXAO-VWLOTQADSA-N
XLogP8.56
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.69
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate
CID 40737002
(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133
[4-[(Z)-undec-5-enoxy]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 67948233
(4-methylphenyl) 6-decoxypyridine-3-carboxylate
CID 20667991
(4-octan-2-yloxyphenyl) 4-[4-(2-hydroxyethoxy)phenyl]benzoate
CID 70438933
[4-[(2S)-octan-2-yl]oxyphenyl] 4-undec-10-enoxybenzoate
CID 54149036
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
[4-[4-[[(2R)-octan-2-yl]-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]carbamoyl]phenoxy]carbonylphenyl] 4-octoxybenzoate
CID 101352589

Frequently Asked Questions

What is the IUPAC name of (4-decoxyphenyl) 6-[(2S)-octan-2-yl]oxypyridine-3-carboxylate?
The IUPAC name of (4-decoxyphenyl) 6-[(2S)-octan-2-yl]oxypyridine-3-carboxylate (CID 22845778) is (4-decoxyphenyl) 6-[(2S)-octan-2-yl]oxypyridine-3-carboxylate.
What is the SMILES notation for (4-decoxyphenyl) 6-[(2S)-octan-2-yl]oxypyridine-3-carboxylate?
The canonical SMILES for (4-decoxyphenyl) 6-[(2S)-octan-2-yl]oxypyridine-3-carboxylate is CCCCCCCCCCOc1ccc(OC(=O)c2ccc(O[C@@H](C)CCCCCC)nc2)cc1.
What is the InChIKey of (4-decoxyphenyl) 6-[(2S)-octan-2-yl]oxypyridine-3-carboxylate?
The InChIKey is XKAJPNFQTQFXAO-VWLOTQADSA-N. The full InChI is InChI=1S/C30H45NO4/c1-4-6-8-10-11-12-13-15-23-33-27-18-20-28(21-19-27)35-30(32)26-17-22-29(31-24-26)34-25(3)16-14-9-7-5-2/h17-22,24-25H,4-16,23H2,1-3H3/t25-/m0/s1.
What are the key properties of (4-decoxyphenyl) 6-[(2S)-octan-2-yl]oxypyridine-3-carboxylate?
(4-decoxyphenyl) 6-[(2S)-octan-2-yl]oxypyridine-3-carboxylate has a molecular weight of 483.69 g/mol, XLogP of 8.56, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-decoxyphenyl) 6-[(2S)-octan-2-yl]oxypyridine-3-carboxylate is sourced from PubChem (CID 22845778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).