(1,1,1-trifluoro-3-propoxypropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate

C24H30F3NO3 — CID 22913397

IUPAC(1,1,1-trifluoro-3-propoxypropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate
SMILESCCCCCCc1ccc(-c2ccc(C(=O)OC(COCCC)C(F)(F)F)cc2)nc1
InChIInChI=1S/C24H30F3NO3/c1-3-5-6-7-8-18-9-14-21(28-16-18)19-10-12-20(13-11-19)23(29)31-22(24(25,26)27)17-30-15-4-2/h9-14,16,22H,3-8,15,17H2,1-2H3
InChIKeyXDQPNPYJYHCXSV-UHFFFAOYSA-N
MW437.50 g/mol
LogP6.39
Rot. Bonds12

About (1,1,1-trifluoro-3-propoxypropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate

(1,1,1-trifluoro-3-propoxypropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate (PubChem CID 22913397) has the molecular formula C24H30F3NO3 and a molecular weight of 437.50 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-propoxypropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-propoxypropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate
PubChem CID22913397
Molecular FormulaC24H30F3NO3
Molecular Weight437.50 g/mol
Exact Mass437.22
IUPAC Name(1,1,1-trifluoro-3-propoxypropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate
SMILESCCCCCCc1ccc(-c2ccc(C(=O)OC(COCCC)C(F)(F)F)cc2)nc1
InChIInChI=1S/C24H30F3NO3/c1-3-5-6-7-8-18-9-14-21(28-16-18)19-10-12-20(13-11-19)23(29)31-22(24(25,26)27)17-30-15-4-2/h9-14,16,22H,3-8,15,17H2,1-2H3
InChIKeyXDQPNPYJYHCXSV-UHFFFAOYSA-N
XLogP6.39
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ibuprofen Piconol
CID 3673
4-(2-Pyridyl)Benzoic Acid
CID 821692
Benzoylmethyl pyridine-4-carboxylate
CID 2346313
methyl 4-[(Z)-2-cyano-2-pyridin-2-ylethenyl]benzoate
CID 6070576
1-(4-Methoxycarbonyl-benzyl)-pyridinium
CID 23724200
[1-Oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] pyridine-2-carboxylate
CID 24686057
4-(5-Ethylpyridin-2-yl)benzoic acid
CID 647467
4-(5-Propylpyridin-2-yl)benzoic acid
CID 766037
4-(5-Pentylpyridin-2-yl)benzoic acid
CID 2053671
4-(5-Phenyl-4-pyridin-4-yl-1H-pyrrol-2-yl)-benzoic acid ethyl ester
CID 44323946
2-Propan-2-yloxyethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate
CID 71135748
Methyl 4-(4-pyridinyl)benzoate
CID 5152686

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-3-propoxypropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate?
The IUPAC name of (1,1,1-trifluoro-3-propoxypropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate (CID 22913397) is (1,1,1-trifluoro-3-propoxypropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate.
What is the SMILES notation for (1,1,1-trifluoro-3-propoxypropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate?
The canonical SMILES for (1,1,1-trifluoro-3-propoxypropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate is CCCCCCc1ccc(-c2ccc(C(=O)OC(COCCC)C(F)(F)F)cc2)nc1.
What is the InChIKey of (1,1,1-trifluoro-3-propoxypropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate?
The InChIKey is XDQPNPYJYHCXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3NO3/c1-3-5-6-7-8-18-9-14-21(28-16-18)19-10-12-20(13-11-19)23(29)31-22(24(25,26)27)17-30-15-4-2/h9-14,16,22H,3-8,15,17H2,1-2H3.
What are the key properties of (1,1,1-trifluoro-3-propoxypropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate?
(1,1,1-trifluoro-3-propoxypropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate has a molecular weight of 437.50 g/mol, XLogP of 6.39, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-3-propoxypropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate is sourced from PubChem (CID 22913397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).