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

C23H31NO3 — CID 23180915

IUPAC[4-(5-heptoxy-2-pyridinyl)phenyl] 2-methylbutanoate
SMILESCCCCCCCOc1ccc(-c2ccc(OC(=O)C(C)CC)cc2)nc1
InChIInChI=1S/C23H31NO3/c1-4-6-7-8-9-16-26-21-14-15-22(24-17-21)19-10-12-20(13-11-19)27-23(25)18(3)5-2/h10-15,17-18H,4-9,16H2,1-3H3
InChIKeyUBROCKVYCFLOBE-UHFFFAOYSA-N
MW369.51 g/mol
LogP6.05
Rot. Bonds11

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

[4-(5-heptoxy-2-pyridinyl)phenyl] 2-methylbutanoate (PubChem CID 23180915) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is [4-(5-heptoxy-2-pyridinyl)phenyl] 2-methylbutanoate.

Molecular Properties

Compound Name[4-(5-heptoxy-2-pyridinyl)phenyl] 2-methylbutanoate
PubChem CID23180915
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name[4-(5-heptoxy-2-pyridinyl)phenyl] 2-methylbutanoate
SMILESCCCCCCCOc1ccc(-c2ccc(OC(=O)C(C)CC)cc2)nc1
InChIInChI=1S/C23H31NO3/c1-4-6-7-8-9-16-26-21-14-15-22(24-17-21)19-10-12-20(13-11-19)27-23(25)18(3)5-2/h10-15,17-18H,4-9,16H2,1-3H3
InChIKeyUBROCKVYCFLOBE-UHFFFAOYSA-N
XLogP6.05
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 56.05
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-nonoxy-2-pyridinyl)phenyl] 2-methylbutanoate
CID 23181020
[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-heptoxy-2-pyridinyl)phenyl] 2-methylbutanoate?
The IUPAC name of [4-(5-heptoxy-2-pyridinyl)phenyl] 2-methylbutanoate (CID 23180915) is [4-(5-heptoxy-2-pyridinyl)phenyl] 2-methylbutanoate.
What is the SMILES notation for [4-(5-heptoxy-2-pyridinyl)phenyl] 2-methylbutanoate?
The canonical SMILES for [4-(5-heptoxy-2-pyridinyl)phenyl] 2-methylbutanoate is CCCCCCCOc1ccc(-c2ccc(OC(=O)C(C)CC)cc2)nc1.
What is the InChIKey of [4-(5-heptoxy-2-pyridinyl)phenyl] 2-methylbutanoate?
The InChIKey is UBROCKVYCFLOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3/c1-4-6-7-8-9-16-26-21-14-15-22(24-17-21)19-10-12-20(13-11-19)27-23(25)18(3)5-2/h10-15,17-18H,4-9,16H2,1-3H3.
What are the key properties of [4-(5-heptoxy-2-pyridinyl)phenyl] 2-methylbutanoate?
[4-(5-heptoxy-2-pyridinyl)phenyl] 2-methylbutanoate has a molecular weight of 369.51 g/mol, XLogP of 6.05, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-heptoxy-2-pyridinyl)phenyl] 2-methylbutanoate is sourced from PubChem (CID 23180915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).