(3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl) 4-[2-(4-hexylphenyl)pyrimidin-5-yl]benzoate

C30H33F3N2O4 — CID 22913559

IUPAC(3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl) 4-[2-(4-hexylphenyl)pyrimidin-5-yl]benzoate
SMILESCCCCCCc1ccc(-c2ncc(-c3ccc(C(=O)OC(C(=O)OCCCC)C(F)(F)F)cc3)cn2)cc1
InChIInChI=1S/C30H33F3N2O4/c1-3-5-7-8-9-21-10-12-23(13-11-21)27-34-19-25(20-35-27)22-14-16-24(17-15-22)28(36)39-26(30(31,32)33)29(37)38-18-6-4-2/h10-17,19-20,26H,3-9,18H2,1-2H3
InChIKeyFGFKMQZCSZZWEP-UHFFFAOYSA-N
MW542.60 g/mol
LogP7.36
Rot. Bonds13

About (3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl) 4-[2-(4-hexylphenyl)pyrimidin-5-yl]benzoate

(3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl) 4-[2-(4-hexylphenyl)pyrimidin-5-yl]benzoate (PubChem CID 22913559) has the molecular formula C30H33F3N2O4 and a molecular weight of 542.60 g/mol. Its IUPAC name is (3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl) 4-[2-(4-hexylphenyl)pyrimidin-5-yl]benzoate.

Molecular Properties

Compound Name(3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl) 4-[2-(4-hexylphenyl)pyrimidin-5-yl]benzoate
PubChem CID22913559
Molecular FormulaC30H33F3N2O4
Molecular Weight542.60 g/mol
Exact Mass542.24
IUPAC Name(3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl) 4-[2-(4-hexylphenyl)pyrimidin-5-yl]benzoate
SMILESCCCCCCc1ccc(-c2ncc(-c3ccc(C(=O)OC(C(=O)OCCCC)C(F)(F)F)cc3)cn2)cc1
InChIInChI=1S/C30H33F3N2O4/c1-3-5-7-8-9-21-10-12-23(13-11-21)27-34-19-25(20-35-27)22-14-16-24(17-15-22)28(36)39-26(30(31,32)33)29(37)38-18-6-4-2/h10-17,19-20,26H,3-9,18H2,1-2H3
InChIKeyFGFKMQZCSZZWEP-UHFFFAOYSA-N
XLogP7.36
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-nonylphenyl)-3-pyridinyl]benzoate
CID 22913550
[4-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(4-octylphenyl)benzoate
CID 22913544
[4-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-decylbenzoate
CID 22913203
butyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate
CID 19901415
[4-(3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate
CID 23198270
hexyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate
CID 19901437
butyl 2-[4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenoxy]propanoate
CID 19901434
[4-(1,1,1-trifluoro-3-oxo-3-pentoxypropan-2-yl)oxycarbonylphenyl] 4-hexoxybenzoate
CID 22913511
2-(4-nonylphenyl)-5-[4-(3,3,3-trifluoro-2-pentoxypropoxy)phenyl]pyrimidine
CID 22913252
octyl 4-(5-octylpyrimidin-2-yl)benzoate
CID 139479974
(3-ethoxy-1,1,1-trifluoropropan-2-yl) 2-(4-nonylphenyl)pyrimidine-5-carboxylate
CID 22913215
(1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(4-heptylphenyl)benzoate
CID 22913306

Frequently Asked Questions

What is the IUPAC name of (3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl) 4-[2-(4-hexylphenyl)pyrimidin-5-yl]benzoate?
The IUPAC name of (3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl) 4-[2-(4-hexylphenyl)pyrimidin-5-yl]benzoate (CID 22913559) is (3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl) 4-[2-(4-hexylphenyl)pyrimidin-5-yl]benzoate.
What is the SMILES notation for (3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl) 4-[2-(4-hexylphenyl)pyrimidin-5-yl]benzoate?
The canonical SMILES for (3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl) 4-[2-(4-hexylphenyl)pyrimidin-5-yl]benzoate is CCCCCCc1ccc(-c2ncc(-c3ccc(C(=O)OC(C(=O)OCCCC)C(F)(F)F)cc3)cn2)cc1.
What is the InChIKey of (3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl) 4-[2-(4-hexylphenyl)pyrimidin-5-yl]benzoate?
The InChIKey is FGFKMQZCSZZWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N2O4/c1-3-5-7-8-9-21-10-12-23(13-11-21)27-34-19-25(20-35-27)22-14-16-24(17-15-22)28(36)39-26(30(31,32)33)29(37)38-18-6-4-2/h10-17,19-20,26H,3-9,18H2,1-2H3.
What are the key properties of (3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl) 4-[2-(4-hexylphenyl)pyrimidin-5-yl]benzoate?
(3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl) 4-[2-(4-hexylphenyl)pyrimidin-5-yl]benzoate has a molecular weight of 542.60 g/mol, XLogP of 7.36, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl) 4-[2-(4-hexylphenyl)pyrimidin-5-yl]benzoate is sourced from PubChem (CID 22913559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).