[4-(5-nonoxy-2-pyridinyl)phenyl] 2-methylbutanoate

C25H35NO3 — CID 23181020

IUPAC[4-(5-nonoxy-2-pyridinyl)phenyl] 2-methylbutanoate
SMILESCCCCCCCCCOc1ccc(-c2ccc(OC(=O)C(C)CC)cc2)nc1
InChIInChI=1S/C25H35NO3/c1-4-6-7-8-9-10-11-18-28-23-16-17-24(26-19-23)21-12-14-22(15-13-21)29-25(27)20(3)5-2/h12-17,19-20H,4-11,18H2,1-3H3
InChIKeyLVTDNIKSQYFJQS-UHFFFAOYSA-N
MW397.56 g/mol
LogP6.83
Rot. Bonds13

About [4-(5-nonoxy-2-pyridinyl)phenyl] 2-methylbutanoate

[4-(5-nonoxy-2-pyridinyl)phenyl] 2-methylbutanoate (PubChem CID 23181020) has the molecular formula C25H35NO3 and a molecular weight of 397.56 g/mol. Its IUPAC name is [4-(5-nonoxy-2-pyridinyl)phenyl] 2-methylbutanoate.

Molecular Properties

Compound Name[4-(5-nonoxy-2-pyridinyl)phenyl] 2-methylbutanoate
PubChem CID23181020
Molecular FormulaC25H35NO3
Molecular Weight397.56 g/mol
Exact Mass397.26
IUPAC Name[4-(5-nonoxy-2-pyridinyl)phenyl] 2-methylbutanoate
SMILESCCCCCCCCCOc1ccc(-c2ccc(OC(=O)C(C)CC)cc2)nc1
InChIInChI=1S/C25H35NO3/c1-4-6-7-8-9-10-11-18-28-23-16-17-24(26-19-23)21-12-14-22(15-13-21)29-25(27)20(3)5-2/h12-17,19-20H,4-11,18H2,1-3H3
InChIKeyLVTDNIKSQYFJQS-UHFFFAOYSA-N
XLogP6.83
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 56.83
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-heptoxy-2-pyridinyl)phenyl] 2-methylbutanoate
CID 23180915
[2-(4-decoxyphenyl)pyrimidin-5-yl] 2-methylbutanoate
CID 19843796
[4-[5-(3-pentoxypropoxy)pyrimidin-2-yl]phenyl] 2-methylbutanoate
CID 23181082
2-[4-(2-methylbutoxy)phenyl]-5-octoxypyridine
CID 23181046
[4-(5-nonoxy-2-pyridinyl)phenyl] 6-methyloctanoate
CID 23181048
[4-(2-methylbutanoyloxy)phenyl] 4-nonoxybenzoate
CID 70404404
5-butoxy-2-[4-(2-methylbutoxy)phenyl]pyridine
CID 23180662
[4-(5-decoxy-2-pyridinyl)phenyl] 4-decylbenzoate
CID 139624208
[4-(5-hexoxy-2-pyridinyl)phenyl] 4-hexylbenzoate
CID 139624097
[4-(5-decoxy-2-pyridinyl)phenyl] 4-octylbenzoate
CID 139624169
[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-methylhexanoate
CID 15745208
[4-(5-pentoxy-2-pyridinyl)phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 19809946

Frequently Asked Questions

What is the IUPAC name of [4-(5-nonoxy-2-pyridinyl)phenyl] 2-methylbutanoate?
The IUPAC name of [4-(5-nonoxy-2-pyridinyl)phenyl] 2-methylbutanoate (CID 23181020) is [4-(5-nonoxy-2-pyridinyl)phenyl] 2-methylbutanoate.
What is the SMILES notation for [4-(5-nonoxy-2-pyridinyl)phenyl] 2-methylbutanoate?
The canonical SMILES for [4-(5-nonoxy-2-pyridinyl)phenyl] 2-methylbutanoate is CCCCCCCCCOc1ccc(-c2ccc(OC(=O)C(C)CC)cc2)nc1.
What is the InChIKey of [4-(5-nonoxy-2-pyridinyl)phenyl] 2-methylbutanoate?
The InChIKey is LVTDNIKSQYFJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO3/c1-4-6-7-8-9-10-11-18-28-23-16-17-24(26-19-23)21-12-14-22(15-13-21)29-25(27)20(3)5-2/h12-17,19-20H,4-11,18H2,1-3H3.
What are the key properties of [4-(5-nonoxy-2-pyridinyl)phenyl] 2-methylbutanoate?
[4-(5-nonoxy-2-pyridinyl)phenyl] 2-methylbutanoate has a molecular weight of 397.56 g/mol, XLogP of 6.83, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-nonoxy-2-pyridinyl)phenyl] 2-methylbutanoate is sourced from PubChem (CID 23181020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).