[4-(5-hexoxy-2-pyridinyl)phenyl] 4-hexylbenzoate

C30H37NO3 — CID 139624097

IUPAC[4-(5-hexoxy-2-pyridinyl)phenyl] 4-hexylbenzoate
SMILESCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(CCCCCC)cc3)cc2)nc1
InChIInChI=1S/C30H37NO3/c1-3-5-7-9-11-24-12-14-26(15-13-24)30(32)34-27-18-16-25(17-19-27)29-21-20-28(23-31-29)33-22-10-8-6-4-2/h12-21,23H,3-11,22H2,1-2H3
InChIKeyZNFCXGZYKGVEBE-UHFFFAOYSA-N
MW459.63 g/mol
LogP8.05
Rot. Bonds14

About [4-(5-hexoxy-2-pyridinyl)phenyl] 4-hexylbenzoate

[4-(5-hexoxy-2-pyridinyl)phenyl] 4-hexylbenzoate (PubChem CID 139624097) has the molecular formula C30H37NO3 and a molecular weight of 459.63 g/mol. Its IUPAC name is [4-(5-hexoxy-2-pyridinyl)phenyl] 4-hexylbenzoate.

Molecular Properties

Compound Name[4-(5-hexoxy-2-pyridinyl)phenyl] 4-hexylbenzoate
PubChem CID139624097
Molecular FormulaC30H37NO3
Molecular Weight459.63 g/mol
Exact Mass459.28
IUPAC Name[4-(5-hexoxy-2-pyridinyl)phenyl] 4-hexylbenzoate
SMILESCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(CCCCCC)cc3)cc2)nc1
InChIInChI=1S/C30H37NO3/c1-3-5-7-9-11-24-12-14-26(15-13-24)30(32)34-27-18-16-25(17-19-27)29-21-20-28(23-31-29)33-22-10-8-6-4-2/h12-21,23H,3-11,22H2,1-2H3
InChIKeyZNFCXGZYKGVEBE-UHFFFAOYSA-N
XLogP8.05
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 58.05
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-(5-decoxy-2-pyridinyl)phenyl] 4-decylbenzoate
CID 139624208
[4-(5-decoxy-2-pyridinyl)phenyl] 4-octylbenzoate
CID 139624169
[6-(4-heptoxyphenyl)-3-pyridinyl] 4-hexylbenzoate
CID 139624084
[6-(4-butoxyphenyl)-3-pyridinyl] 4-nonylbenzoate
CID 139624220
[6-(4-hexoxyphenyl)-3-pyridinyl] 4-butylbenzoate
CID 139624157
(4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate
CID 3539341
(4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate
CID 3941516
[6-(4-butoxyphenyl)-3-pyridinyl] 4-butylbenzoate
CID 139624232
[4-[5-(hexoxymethyl)-2-pyridinyl]phenyl] 4-octylbenzoate
CID 139624183
[4-[5-(octoxymethyl)-2-pyridinyl]phenyl] 4-nonylbenzoate
CID 139624062
[4-[5-(decoxymethyl)-2-pyridinyl]phenyl] 4-butylbenzoate
CID 139624205
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041

Frequently Asked Questions

What is the IUPAC name of [4-(5-hexoxy-2-pyridinyl)phenyl] 4-hexylbenzoate?
The IUPAC name of [4-(5-hexoxy-2-pyridinyl)phenyl] 4-hexylbenzoate (CID 139624097) is [4-(5-hexoxy-2-pyridinyl)phenyl] 4-hexylbenzoate.
What is the SMILES notation for [4-(5-hexoxy-2-pyridinyl)phenyl] 4-hexylbenzoate?
The canonical SMILES for [4-(5-hexoxy-2-pyridinyl)phenyl] 4-hexylbenzoate is CCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(CCCCCC)cc3)cc2)nc1.
What is the InChIKey of [4-(5-hexoxy-2-pyridinyl)phenyl] 4-hexylbenzoate?
The InChIKey is ZNFCXGZYKGVEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO3/c1-3-5-7-9-11-24-12-14-26(15-13-24)30(32)34-27-18-16-25(17-19-27)29-21-20-28(23-31-29)33-22-10-8-6-4-2/h12-21,23H,3-11,22H2,1-2H3.
What are the key properties of [4-(5-hexoxy-2-pyridinyl)phenyl] 4-hexylbenzoate?
[4-(5-hexoxy-2-pyridinyl)phenyl] 4-hexylbenzoate has a molecular weight of 459.63 g/mol, XLogP of 8.05, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-hexoxy-2-pyridinyl)phenyl] 4-hexylbenzoate is sourced from PubChem (CID 139624097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).