[4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 2-(4-decylphenyl)pyrimidine-5-carboxylate

C38H49F3N2O4 — CID 54198565

IUPAC[4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 2-(4-decylphenyl)pyrimidine-5-carboxylate
SMILESCCCCCCCCCCc1ccc(-c2ncc(C(=O)Oc3ccc(C(=O)OC(CCCCCCCC)C(F)(F)F)cc3)cn2)cc1
InChIInChI=1S/C38H49F3N2O4/c1-3-5-7-9-11-12-13-15-17-29-19-21-30(22-20-29)35-42-27-32(28-43-35)37(45)46-33-25-23-31(24-26-33)36(44)47-34(38(39,40)41)18-16-14-10-8-6-4-2/h19-28,34H,3-18H2,1-2H3
InChIKeyPNOUFFZZDFOWQS-UHFFFAOYSA-N
MW654.81 g/mol
LogP10.88
Rot. Bonds21

About [4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 2-(4-decylphenyl)pyrimidine-5-carboxylate

[4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 2-(4-decylphenyl)pyrimidine-5-carboxylate (PubChem CID 54198565) has the molecular formula C38H49F3N2O4 and a molecular weight of 654.81 g/mol. Its IUPAC name is [4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 2-(4-decylphenyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 2-(4-decylphenyl)pyrimidine-5-carboxylate
PubChem CID54198565
Molecular FormulaC38H49F3N2O4
Molecular Weight654.81 g/mol
Exact Mass654.36
IUPAC Name[4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 2-(4-decylphenyl)pyrimidine-5-carboxylate
SMILESCCCCCCCCCCc1ccc(-c2ncc(C(=O)Oc3ccc(C(=O)OC(CCCCCCCC)C(F)(F)F)cc3)cn2)cc1
InChIInChI=1S/C38H49F3N2O4/c1-3-5-7-9-11-12-13-15-17-29-19-21-30(22-20-29)35-42-27-32(28-43-35)37(45)46-33-25-23-31(24-26-33)36(44)47-34(38(39,40)41)18-16-14-10-8-6-4-2/h19-28,34H,3-18H2,1-2H3
InChIKeyPNOUFFZZDFOWQS-UHFFFAOYSA-N
XLogP10.88
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.81
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-trifluorodecan-2-yloxycarbonyl)phenyl] 2-(4-decylphenyl)pyrimidine-5-carboxylate?
The IUPAC name of [4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 2-(4-decylphenyl)pyrimidine-5-carboxylate (CID 54198565) is [4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 2-(4-decylphenyl)pyrimidine-5-carboxylate.
What is the SMILES notation for [4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 2-(4-decylphenyl)pyrimidine-5-carboxylate?
The canonical SMILES for [4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 2-(4-decylphenyl)pyrimidine-5-carboxylate is CCCCCCCCCCc1ccc(-c2ncc(C(=O)Oc3ccc(C(=O)OC(CCCCCCCC)C(F)(F)F)cc3)cn2)cc1.
What is the InChIKey of [4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 2-(4-decylphenyl)pyrimidine-5-carboxylate?
The InChIKey is PNOUFFZZDFOWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49F3N2O4/c1-3-5-7-9-11-12-13-15-17-29-19-21-30(22-20-29)35-42-27-32(28-43-35)37(45)46-33-25-23-31(24-26-33)36(44)47-34(38(39,40)41)18-16-14-10-8-6-4-2/h19-28,34H,3-18H2,1-2H3.
What are the key properties of [4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 2-(4-decylphenyl)pyrimidine-5-carboxylate?
[4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 2-(4-decylphenyl)pyrimidine-5-carboxylate has a molecular weight of 654.81 g/mol, XLogP of 10.88, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 2-(4-decylphenyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 54198565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).