[4-[6-(4-butoxyphenyl)-3-pyridinyl]phenyl] 2-butoxy-3,3,3-trifluoropropanoate

C28H30F3NO4 — CID 22913170

IUPAC[4-[6-(4-butoxyphenyl)-3-pyridinyl]phenyl] 2-butoxy-3,3,3-trifluoropropanoate
SMILESCCCCOc1ccc(-c2ccc(-c3ccc(OC(=O)C(OCCCC)C(F)(F)F)cc3)cn2)cc1
InChIInChI=1S/C28H30F3NO4/c1-3-5-17-34-23-12-9-21(10-13-23)25-16-11-22(19-32-25)20-7-14-24(15-8-20)36-27(33)26(28(29,30)31)35-18-6-4-2/h7-16,19,26H,3-6,17-18H2,1-2H3
InChIKeyADTHJARXWMMDQN-UHFFFAOYSA-N
MW501.55 g/mol
LogP7.25
Rot. Bonds12

About [4-[6-(4-butoxyphenyl)-3-pyridinyl]phenyl] 2-butoxy-3,3,3-trifluoropropanoate

[4-[6-(4-butoxyphenyl)-3-pyridinyl]phenyl] 2-butoxy-3,3,3-trifluoropropanoate (PubChem CID 22913170) has the molecular formula C28H30F3NO4 and a molecular weight of 501.55 g/mol. Its IUPAC name is [4-[6-(4-butoxyphenyl)-3-pyridinyl]phenyl] 2-butoxy-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Name[4-[6-(4-butoxyphenyl)-3-pyridinyl]phenyl] 2-butoxy-3,3,3-trifluoropropanoate
PubChem CID22913170
Molecular FormulaC28H30F3NO4
Molecular Weight501.55 g/mol
Exact Mass501.21
IUPAC Name[4-[6-(4-butoxyphenyl)-3-pyridinyl]phenyl] 2-butoxy-3,3,3-trifluoropropanoate
SMILESCCCCOc1ccc(-c2ccc(-c3ccc(OC(=O)C(OCCCC)C(F)(F)F)cc3)cn2)cc1
InChIInChI=1S/C28H30F3NO4/c1-3-5-17-34-23-12-9-21(10-13-23)25-16-11-22(19-32-25)20-7-14-24(15-8-20)36-27(33)26(28(29,30)31)35-18-6-4-2/h7-16,19,26H,3-6,17-18H2,1-2H3
InChIKeyADTHJARXWMMDQN-UHFFFAOYSA-N
XLogP7.25
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[3-fluoro-4-[6-(4-pentylphenyl)-3-pyridinyl]phenyl] 3,3,3-trifluoro-2-pentoxypropanoate
CID 67846530
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexadecoxyphenyl)-2-pyridinyl]benzoate
CID 139802676
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-nonoxyphenyl)-3-pyridinyl]benzoate
CID 139802755
1-[4-[5-(4-hexoxyphenyl)-2-pyridinyl]phenyl]ethanone
CID 58428302
6-(4-pentoxyphenyl)pyridine-3-carboxylic acid
CID 12576503
6-(4-hexoxyphenyl)pyridine-3-carboxylic acid
CID 12576504
2-[4-(4-heptoxyphenyl)phenyl]-5-(4-methylphenyl)pyridine
CID 102122193
[4-(5-heptoxy-2-pyridinyl)phenyl] 2-methylbutanoate
CID 23180915
[4-(5-nonoxy-2-pyridinyl)phenyl] 2-methylbutanoate
CID 23181020
[4-(5-propyl-2-pyridinyl)phenyl] 4-butoxybenzoate
CID 5027544
(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-nonylphenyl)-3-pyridinyl]benzoate
CID 22913550
[4-(3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate
CID 23198270

Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-butoxyphenyl)-3-pyridinyl]phenyl] 2-butoxy-3,3,3-trifluoropropanoate?
The IUPAC name of [4-[6-(4-butoxyphenyl)-3-pyridinyl]phenyl] 2-butoxy-3,3,3-trifluoropropanoate (CID 22913170) is [4-[6-(4-butoxyphenyl)-3-pyridinyl]phenyl] 2-butoxy-3,3,3-trifluoropropanoate.
What is the SMILES notation for [4-[6-(4-butoxyphenyl)-3-pyridinyl]phenyl] 2-butoxy-3,3,3-trifluoropropanoate?
The canonical SMILES for [4-[6-(4-butoxyphenyl)-3-pyridinyl]phenyl] 2-butoxy-3,3,3-trifluoropropanoate is CCCCOc1ccc(-c2ccc(-c3ccc(OC(=O)C(OCCCC)C(F)(F)F)cc3)cn2)cc1.
What is the InChIKey of [4-[6-(4-butoxyphenyl)-3-pyridinyl]phenyl] 2-butoxy-3,3,3-trifluoropropanoate?
The InChIKey is ADTHJARXWMMDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3NO4/c1-3-5-17-34-23-12-9-21(10-13-23)25-16-11-22(19-32-25)20-7-14-24(15-8-20)36-27(33)26(28(29,30)31)35-18-6-4-2/h7-16,19,26H,3-6,17-18H2,1-2H3.
What are the key properties of [4-[6-(4-butoxyphenyl)-3-pyridinyl]phenyl] 2-butoxy-3,3,3-trifluoropropanoate?
[4-[6-(4-butoxyphenyl)-3-pyridinyl]phenyl] 2-butoxy-3,3,3-trifluoropropanoate has a molecular weight of 501.55 g/mol, XLogP of 7.25, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4-butoxyphenyl)-3-pyridinyl]phenyl] 2-butoxy-3,3,3-trifluoropropanoate is sourced from PubChem (CID 22913170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).