[4-[5-[4-[dimethyl(3,3,3-trifluoropropyl)silyl]butoxy]pyrimidin-2-yl]phenyl] 4-pentylbenzoate

C31H39F3N2O3Si — CID 20726298

IUPAC[4-[5-[4-[dimethyl(3,3,3-trifluoropropyl)silyl]butoxy]pyrimidin-2-yl]phenyl] 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)Oc2ccc(-c3ncc(OCCCC[Si](C)(C)CCC(F)(F)F)cn3)cc2)cc1
InChIInChI=1S/C31H39F3N2O3Si/c1-4-5-6-9-24-10-12-26(13-11-24)30(37)39-27-16-14-25(15-17-27)29-35-22-28(23-36-29)38-19-7-8-20-40(2,3)21-18-31(32,33)34/h10-17,22-23H,4-9,18-21H2,1-3H3
InChIKeyPKKAOXNUFABIFE-UHFFFAOYSA-N
MW572.74 g/mol
LogP8.92
Rot. Bonds15

About [4-[5-[4-[dimethyl(3,3,3-trifluoropropyl)silyl]butoxy]pyrimidin-2-yl]phenyl] 4-pentylbenzoate

[4-[5-[4-[dimethyl(3,3,3-trifluoropropyl)silyl]butoxy]pyrimidin-2-yl]phenyl] 4-pentylbenzoate (PubChem CID 20726298) has the molecular formula C31H39F3N2O3Si and a molecular weight of 572.74 g/mol. Its IUPAC name is [4-[5-[4-[dimethyl(3,3,3-trifluoropropyl)silyl]butoxy]pyrimidin-2-yl]phenyl] 4-pentylbenzoate.

Molecular Properties

Compound Name[4-[5-[4-[dimethyl(3,3,3-trifluoropropyl)silyl]butoxy]pyrimidin-2-yl]phenyl] 4-pentylbenzoate
PubChem CID20726298
Molecular FormulaC31H39F3N2O3Si
Molecular Weight572.74 g/mol
Exact Mass572.27
IUPAC Name[4-[5-[4-[dimethyl(3,3,3-trifluoropropyl)silyl]butoxy]pyrimidin-2-yl]phenyl] 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)Oc2ccc(-c3ncc(OCCCC[Si](C)(C)CCC(F)(F)F)cn3)cc2)cc1
InChIInChI=1S/C31H39F3N2O3Si/c1-4-5-6-9-24-10-12-26(13-11-24)30(37)39-27-16-14-25(15-17-27)29-35-22-28(23-36-29)38-19-7-8-20-40(2,3)21-18-31(32,33)34/h10-17,22-23H,4-9,18-21H2,1-3H3
InChIKeyPKKAOXNUFABIFE-UHFFFAOYSA-N
XLogP8.92
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.74
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-[4-[4-(5-octylpyrimidin-2-yl)phenoxy]butyl]-(3,3,3-trifluoropropyl)silane
CID 20726337
[2-(4-nonylphenyl)pyrimidin-5-yl] 4-nonylbenzoate
CID 54124153
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
[4-(5-hexoxy-2-pyridinyl)phenyl] 4-hexylbenzoate
CID 139624097
[4-(5-decoxy-2-pyridinyl)phenyl] 4-decylbenzoate
CID 139624208
[4-(5-decoxy-2-pyridinyl)phenyl] 4-octylbenzoate
CID 139624169
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
[4-(5-decylpyrimidin-2-yl)phenyl] 4-(5-propylpyrimidin-2-yl)benzoate
CID 19992729
[4-(5-propylpyrimidin-2-yl)phenyl] 4-(5-hexylpyrimidin-2-yl)benzoate
CID 19992748
[6-(4-heptoxyphenyl)-3-pyridinyl] 4-hexylbenzoate
CID 139624084

Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-[dimethyl(3,3,3-trifluoropropyl)silyl]butoxy]pyrimidin-2-yl]phenyl] 4-pentylbenzoate?
The IUPAC name of [4-[5-[4-[dimethyl(3,3,3-trifluoropropyl)silyl]butoxy]pyrimidin-2-yl]phenyl] 4-pentylbenzoate (CID 20726298) is [4-[5-[4-[dimethyl(3,3,3-trifluoropropyl)silyl]butoxy]pyrimidin-2-yl]phenyl] 4-pentylbenzoate.
What is the SMILES notation for [4-[5-[4-[dimethyl(3,3,3-trifluoropropyl)silyl]butoxy]pyrimidin-2-yl]phenyl] 4-pentylbenzoate?
The canonical SMILES for [4-[5-[4-[dimethyl(3,3,3-trifluoropropyl)silyl]butoxy]pyrimidin-2-yl]phenyl] 4-pentylbenzoate is CCCCCc1ccc(C(=O)Oc2ccc(-c3ncc(OCCCC[Si](C)(C)CCC(F)(F)F)cn3)cc2)cc1.
What is the InChIKey of [4-[5-[4-[dimethyl(3,3,3-trifluoropropyl)silyl]butoxy]pyrimidin-2-yl]phenyl] 4-pentylbenzoate?
The InChIKey is PKKAOXNUFABIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N2O3Si/c1-4-5-6-9-24-10-12-26(13-11-24)30(37)39-27-16-14-25(15-17-27)29-35-22-28(23-36-29)38-19-7-8-20-40(2,3)21-18-31(32,33)34/h10-17,22-23H,4-9,18-21H2,1-3H3.
What are the key properties of [4-[5-[4-[dimethyl(3,3,3-trifluoropropyl)silyl]butoxy]pyrimidin-2-yl]phenyl] 4-pentylbenzoate?
[4-[5-[4-[dimethyl(3,3,3-trifluoropropyl)silyl]butoxy]pyrimidin-2-yl]phenyl] 4-pentylbenzoate has a molecular weight of 572.74 g/mol, XLogP of 8.92, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-[dimethyl(3,3,3-trifluoropropyl)silyl]butoxy]pyrimidin-2-yl]phenyl] 4-pentylbenzoate is sourced from PubChem (CID 20726298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).