[4-(1,1,1-trifluoro-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(5-heptylpyrimidin-2-yl)benzoate

C31H35F3N2O5 — CID 22913357

IUPAC[4-(1,1,1-trifluoro-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(5-heptylpyrimidin-2-yl)benzoate
SMILESCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(COCCC)C(F)(F)F)cc3)cc2)nc1
InChIInChI=1S/C31H35F3N2O5/c1-3-5-6-7-8-9-22-19-35-28(36-20-22)23-10-12-24(13-11-23)29(37)40-26-16-14-25(15-17-26)30(38)41-27(31(32,33)34)21-39-18-4-2/h10-17,19-20,27H,3-9,18,21H2,1-2H3
InChIKeyWUVZULZKFODQKE-UHFFFAOYSA-N
MW572.62 g/mol
LogP7.39
Rot. Bonds15

About [4-(1,1,1-trifluoro-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(5-heptylpyrimidin-2-yl)benzoate

[4-(1,1,1-trifluoro-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(5-heptylpyrimidin-2-yl)benzoate (PubChem CID 22913357) has the molecular formula C31H35F3N2O5 and a molecular weight of 572.62 g/mol. Its IUPAC name is [4-(1,1,1-trifluoro-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(5-heptylpyrimidin-2-yl)benzoate.

Molecular Properties

Compound Name[4-(1,1,1-trifluoro-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(5-heptylpyrimidin-2-yl)benzoate
PubChem CID22913357
Molecular FormulaC31H35F3N2O5
Molecular Weight572.62 g/mol
Exact Mass572.25
IUPAC Name[4-(1,1,1-trifluoro-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(5-heptylpyrimidin-2-yl)benzoate
SMILESCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(COCCC)C(F)(F)F)cc3)cc2)nc1
InChIInChI=1S/C31H35F3N2O5/c1-3-5-6-7-8-9-22-19-35-28(36-20-22)23-10-12-24(13-11-23)29(37)40-26-16-14-25(15-17-26)30(38)41-27(31(32,33)34)21-39-18-4-2/h10-17,19-20,27H,3-9,18,21H2,1-2H3
InChIKeyWUVZULZKFODQKE-UHFFFAOYSA-N
XLogP7.39
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(1,1,1-trifluoro-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(5-heptylpyrimidin-2-yl)benzoate?
The IUPAC name of [4-(1,1,1-trifluoro-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(5-heptylpyrimidin-2-yl)benzoate (CID 22913357) is [4-(1,1,1-trifluoro-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(5-heptylpyrimidin-2-yl)benzoate.
What is the SMILES notation for [4-(1,1,1-trifluoro-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(5-heptylpyrimidin-2-yl)benzoate?
The canonical SMILES for [4-(1,1,1-trifluoro-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(5-heptylpyrimidin-2-yl)benzoate is CCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(COCCC)C(F)(F)F)cc3)cc2)nc1.
What is the InChIKey of [4-(1,1,1-trifluoro-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(5-heptylpyrimidin-2-yl)benzoate?
The InChIKey is WUVZULZKFODQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N2O5/c1-3-5-6-7-8-9-22-19-35-28(36-20-22)23-10-12-24(13-11-23)29(37)40-26-16-14-25(15-17-26)30(38)41-27(31(32,33)34)21-39-18-4-2/h10-17,19-20,27H,3-9,18,21H2,1-2H3.
What are the key properties of [4-(1,1,1-trifluoro-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(5-heptylpyrimidin-2-yl)benzoate?
[4-(1,1,1-trifluoro-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(5-heptylpyrimidin-2-yl)benzoate has a molecular weight of 572.62 g/mol, XLogP of 7.39, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,1-trifluoro-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(5-heptylpyrimidin-2-yl)benzoate is sourced from PubChem (CID 22913357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).