[6-(4-hexoxyphenyl)-3-pyridinyl] 4-butylbenzoate

C28H33NO3 — CID 139624157

IUPAC[6-(4-hexoxyphenyl)-3-pyridinyl] 4-butylbenzoate
SMILESCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(CCCC)cc3)cn2)cc1
InChIInChI=1S/C28H33NO3/c1-3-5-7-8-20-31-25-16-14-23(15-17-25)27-19-18-26(21-29-27)32-28(30)24-12-10-22(11-13-24)9-6-4-2/h10-19,21H,3-9,20H2,1-2H3
InChIKeyVPDJVNCDOXHZBN-UHFFFAOYSA-N
MW431.58 g/mol
LogP7.27
Rot. Bonds12

About [6-(4-hexoxyphenyl)-3-pyridinyl] 4-butylbenzoate

[6-(4-hexoxyphenyl)-3-pyridinyl] 4-butylbenzoate (PubChem CID 139624157) has the molecular formula C28H33NO3 and a molecular weight of 431.58 g/mol. Its IUPAC name is [6-(4-hexoxyphenyl)-3-pyridinyl] 4-butylbenzoate.

Molecular Properties

Compound Name[6-(4-hexoxyphenyl)-3-pyridinyl] 4-butylbenzoate
PubChem CID139624157
Molecular FormulaC28H33NO3
Molecular Weight431.58 g/mol
Exact Mass431.25
IUPAC Name[6-(4-hexoxyphenyl)-3-pyridinyl] 4-butylbenzoate
SMILESCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(CCCC)cc3)cn2)cc1
InChIInChI=1S/C28H33NO3/c1-3-5-7-8-20-31-25-16-14-23(15-17-25)27-19-18-26(21-29-27)32-28(30)24-12-10-22(11-13-24)9-6-4-2/h10-19,21H,3-9,20H2,1-2H3
InChIKeyVPDJVNCDOXHZBN-UHFFFAOYSA-N
XLogP7.27
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 57.27
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

[6-(4-heptoxyphenyl)-3-pyridinyl] 4-hexylbenzoate
CID 139624084
[6-(4-butoxyphenyl)-3-pyridinyl] 4-nonylbenzoate
CID 139624220
[6-(4-butoxyphenyl)-3-pyridinyl] 4-butylbenzoate
CID 139624232
[4-(5-hexoxy-2-pyridinyl)phenyl] 4-hexylbenzoate
CID 139624097
[4-(5-decoxy-2-pyridinyl)phenyl] 4-decylbenzoate
CID 139624208
[4-(5-decoxy-2-pyridinyl)phenyl] 4-octylbenzoate
CID 139624169
(4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate
CID 3539341
[4-[5-(decoxymethyl)-2-pyridinyl]phenyl] 4-butylbenzoate
CID 139624205
(4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate
CID 3941516
[4-[5-(hexoxymethyl)-2-pyridinyl]phenyl] 4-octylbenzoate
CID 139624183
[4-[5-(octoxymethyl)-2-pyridinyl]phenyl] 4-nonylbenzoate
CID 139624062
[4-(5-propyl-2-pyridinyl)phenyl] 4-butoxybenzoate
CID 5027544

Frequently Asked Questions

What is the IUPAC name of [6-(4-hexoxyphenyl)-3-pyridinyl] 4-butylbenzoate?
The IUPAC name of [6-(4-hexoxyphenyl)-3-pyridinyl] 4-butylbenzoate (CID 139624157) is [6-(4-hexoxyphenyl)-3-pyridinyl] 4-butylbenzoate.
What is the SMILES notation for [6-(4-hexoxyphenyl)-3-pyridinyl] 4-butylbenzoate?
The canonical SMILES for [6-(4-hexoxyphenyl)-3-pyridinyl] 4-butylbenzoate is CCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(CCCC)cc3)cn2)cc1.
What is the InChIKey of [6-(4-hexoxyphenyl)-3-pyridinyl] 4-butylbenzoate?
The InChIKey is VPDJVNCDOXHZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO3/c1-3-5-7-8-20-31-25-16-14-23(15-17-25)27-19-18-26(21-29-27)32-28(30)24-12-10-22(11-13-24)9-6-4-2/h10-19,21H,3-9,20H2,1-2H3.
What are the key properties of [6-(4-hexoxyphenyl)-3-pyridinyl] 4-butylbenzoate?
[6-(4-hexoxyphenyl)-3-pyridinyl] 4-butylbenzoate has a molecular weight of 431.58 g/mol, XLogP of 7.27, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-hexoxyphenyl)-3-pyridinyl] 4-butylbenzoate is sourced from PubChem (CID 139624157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).