[4-(5-propyl-2-pyridinyl)phenyl] 4-butoxybenzoate

C25H27NO3 — CID 5027544

IUPAC[4-(5-propyl-2-pyridinyl)phenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(CCC)cn3)cc2)cc1
InChIInChI=1S/C25H27NO3/c1-3-5-17-28-22-12-10-21(11-13-22)25(27)29-23-14-8-20(9-15-23)24-16-7-19(6-4-2)18-26-24/h7-16,18H,3-6,17H2,1-2H3
InChIKeyLUOBVNXVDPLPOB-UHFFFAOYSA-N
MW389.50 g/mol
LogP6.10
Rot. Bonds9

About [4-(5-propyl-2-pyridinyl)phenyl] 4-butoxybenzoate

[4-(5-propyl-2-pyridinyl)phenyl] 4-butoxybenzoate (PubChem CID 5027544) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is [4-(5-propyl-2-pyridinyl)phenyl] 4-butoxybenzoate.

Molecular Properties

Compound Name[4-(5-propyl-2-pyridinyl)phenyl] 4-butoxybenzoate
PubChem CID5027544
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name[4-(5-propyl-2-pyridinyl)phenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(CCC)cn3)cc2)cc1
InChIInChI=1S/C25H27NO3/c1-3-5-17-28-22-12-10-21(11-13-22)25(27)29-23-14-8-20(9-15-23)24-16-7-19(6-4-2)18-26-24/h7-16,18H,3-6,17H2,1-2H3
InChIKeyLUOBVNXVDPLPOB-UHFFFAOYSA-N
XLogP6.10
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 56.10
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-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate
CID 3539341
[6-(4-butoxyphenyl)-3-pyridinyl] 4-butylbenzoate
CID 139624232
(4-butoxyphenyl) 4-(4-propylphenyl)benzoate
CID 54364439
[6-(4-butoxyphenyl)-3-pyridinyl] 4-nonylbenzoate
CID 139624220
[4-(5-hexoxy-2-pyridinyl)phenyl] 4-hexylbenzoate
CID 139624097
[6-(4-hexoxyphenyl)-3-pyridinyl] 4-butylbenzoate
CID 139624157
[4-(5-decoxy-2-pyridinyl)phenyl] 4-decylbenzoate
CID 139624208
[6-(4-heptoxyphenyl)-3-pyridinyl] 4-hexylbenzoate
CID 139624084
[4-(5-decoxy-2-pyridinyl)phenyl] 4-octylbenzoate
CID 139624169
(4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate
CID 3941516
[4-(5-heptyl-2-pyridinyl)phenyl] 4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate
CID 19809883
[4-(5-hexyl-2-pyridinyl)phenyl] 4-[9-(2-methylprop-2-enoyloxy)nonoxy]benzoate
CID 19809997

Frequently Asked Questions

What is the IUPAC name of [4-(5-propyl-2-pyridinyl)phenyl] 4-butoxybenzoate?
The IUPAC name of [4-(5-propyl-2-pyridinyl)phenyl] 4-butoxybenzoate (CID 5027544) is [4-(5-propyl-2-pyridinyl)phenyl] 4-butoxybenzoate.
What is the SMILES notation for [4-(5-propyl-2-pyridinyl)phenyl] 4-butoxybenzoate?
The canonical SMILES for [4-(5-propyl-2-pyridinyl)phenyl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(CCC)cn3)cc2)cc1.
What is the InChIKey of [4-(5-propyl-2-pyridinyl)phenyl] 4-butoxybenzoate?
The InChIKey is LUOBVNXVDPLPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3/c1-3-5-17-28-22-12-10-21(11-13-22)25(27)29-23-14-8-20(9-15-23)24-16-7-19(6-4-2)18-26-24/h7-16,18H,3-6,17H2,1-2H3.
What are the key properties of [4-(5-propyl-2-pyridinyl)phenyl] 4-butoxybenzoate?
[4-(5-propyl-2-pyridinyl)phenyl] 4-butoxybenzoate has a molecular weight of 389.50 g/mol, XLogP of 6.10, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-propyl-2-pyridinyl)phenyl] 4-butoxybenzoate is sourced from PubChem (CID 5027544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).