[6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] oct-4-enoate

C27H37NO3 — CID 54182585

IUPAC[6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] oct-4-enoate
SMILESCCCC=CCCC(=O)Oc1ccc(-c2ccc(CCCCCOCCC)cc2)nc1
InChIInChI=1S/C27H37NO3/c1-3-5-6-7-10-13-27(29)31-25-18-19-26(28-22-25)24-16-14-23(15-17-24)12-9-8-11-21-30-20-4-2/h6-7,14-19,22H,3-5,8-13,20-21H2,1-2H3
InChIKeyPCWBEPREEWUUNO-UHFFFAOYSA-N
MW423.60 g/mol
LogP6.93
Rot. Bonds15

About [6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] oct-4-enoate

[6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] oct-4-enoate (PubChem CID 54182585) has the molecular formula C27H37NO3 and a molecular weight of 423.60 g/mol. Its IUPAC name is [6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] oct-4-enoate.

Molecular Properties

Compound Name[6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] oct-4-enoate
PubChem CID54182585
Molecular FormulaC27H37NO3
Molecular Weight423.60 g/mol
Exact Mass423.28
IUPAC Name[6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] oct-4-enoate
SMILESCCCC=CCCC(=O)Oc1ccc(-c2ccc(CCCCCOCCC)cc2)nc1
InChIInChI=1S/C27H37NO3/c1-3-5-6-7-10-13-27(29)31-25-18-19-26(28-22-25)24-16-14-23(15-17-24)12-9-8-11-21-30-20-4-2/h6-7,14-19,22H,3-5,8-13,20-21H2,1-2H3
InChIKeyPCWBEPREEWUUNO-UHFFFAOYSA-N
XLogP6.93
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] (E)-dec-4-enoate
CID 19017147
[6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] undec-4-enoate
CID 54525369
2-[4-(5-propoxypentyl)phenyl]-5-[(E)-undec-2-enoxy]pyridine
CID 19017193
5-[(E)-non-2-enoxy]-2-[4-(5-propoxypentyl)phenyl]pyridine
CID 19017124
[2-[4-(5-propoxypentyl)phenyl]pyrimidin-5-yl] oct-6-enoate
CID 54288674
2-(4-octylphenyl)-5-(4-pentoxybutoxy)pyridine
CID 22445600
[4-(5-heptyl-2-pyridinyl)phenyl] dodecanoate
CID 18954347
[4-(5-pentyl-2-pyridinyl)phenyl] pentanoate
CID 70428715
[6-(4-heptoxyphenyl)-3-pyridinyl] 4-hexylbenzoate
CID 139624084
(E)-10-[4-[5-(4-propoxybutoxy)pyrimidin-2-yl]phenyl]dec-2-enoic acid
CID 67681713
5-(5-ethoxypentoxy)-2-(4-nonylphenyl)pyridine
CID 22445574
[6-(4-butoxyphenyl)-3-pyridinyl] 4-nonylbenzoate
CID 139624220

Frequently Asked Questions

What is the IUPAC name of [6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] oct-4-enoate?
The IUPAC name of [6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] oct-4-enoate (CID 54182585) is [6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] oct-4-enoate.
What is the SMILES notation for [6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] oct-4-enoate?
The canonical SMILES for [6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] oct-4-enoate is CCCC=CCCC(=O)Oc1ccc(-c2ccc(CCCCCOCCC)cc2)nc1.
What is the InChIKey of [6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] oct-4-enoate?
The InChIKey is PCWBEPREEWUUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO3/c1-3-5-6-7-10-13-27(29)31-25-18-19-26(28-22-25)24-16-14-23(15-17-24)12-9-8-11-21-30-20-4-2/h6-7,14-19,22H,3-5,8-13,20-21H2,1-2H3.
What are the key properties of [6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] oct-4-enoate?
[6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] oct-4-enoate has a molecular weight of 423.60 g/mol, XLogP of 6.93, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] oct-4-enoate is sourced from PubChem (CID 54182585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).