[4-(3-ethoxy-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-heptylpyrimidin-2-yl)benzoate

C30H33F3N2O5 — CID 22913191

IUPAC[4-(3-ethoxy-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-heptylpyrimidin-2-yl)benzoate
SMILESCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(COCC)C(F)(F)F)cc3)cc2)nc1
InChIInChI=1S/C30H33F3N2O5/c1-3-5-6-7-8-9-21-18-34-27(35-19-21)22-10-12-23(13-11-22)28(36)39-25-16-14-24(15-17-25)29(37)40-26(20-38-4-2)30(31,32)33/h10-19,26H,3-9,20H2,1-2H3
InChIKeyUTDDWHZWPKOLLN-UHFFFAOYSA-N
MW558.60 g/mol
LogP7.00
Rot. Bonds14

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

[4-(3-ethoxy-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-heptylpyrimidin-2-yl)benzoate (PubChem CID 22913191) has the molecular formula C30H33F3N2O5 and a molecular weight of 558.60 g/mol. Its IUPAC name is [4-(3-ethoxy-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-heptylpyrimidin-2-yl)benzoate.

Molecular Properties

Compound Name[4-(3-ethoxy-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-heptylpyrimidin-2-yl)benzoate
PubChem CID22913191
Molecular FormulaC30H33F3N2O5
Molecular Weight558.60 g/mol
Exact Mass558.23
IUPAC Name[4-(3-ethoxy-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-heptylpyrimidin-2-yl)benzoate
SMILESCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(COCC)C(F)(F)F)cc3)cc2)nc1
InChIInChI=1S/C30H33F3N2O5/c1-3-5-6-7-8-9-21-18-34-27(35-19-21)22-10-12-23(13-11-22)28(36)39-25-16-14-24(15-17-25)29(37)40-26(20-38-4-2)30(31,32)33/h10-19,26H,3-9,20H2,1-2H3
InChIKeyUTDDWHZWPKOLLN-UHFFFAOYSA-N
XLogP7.00
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.60
LogP ≤ 57.00
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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Related Compounds

4-{[4''-(2-Aminopyrimidin-5-yl)-3''-fluorobiphenyl-2-yl]oxy}benzoic acid
CID 90320113
[3-[2-(2-Methoxypyrimidin-5-yl)phenyl]piperidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 117902696
2-[2-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-N-[3-[4-(trifluoromethyl)phenoxy]propyl]pyrimidine-5-carboxamide
CID 168268905
2-[2-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-N-[3-(2,3,4,5,6-pentafluorophenoxy)propyl]pyrimidine-5-carboxamide
CID 168279901
[3-[(2,4-Diaminopyrimidin-5-yl)methyl]phenyl] benzoate
CID 44337557
3-(2,4-Diaminophenyl)-1-(3-(4-methylbenzyloxy)phenyl)prop-2-en-1-one
CID 46888230
Ethyl 6-[3-[[[4-(2,4-dimethoxypyrimidin-5-yl)benzoyl]-isopropyl-amino]methyl]phenoxy]hexanoate
CID 70694678
(1,1,1-Trifluoro-4-oxopentadecan-2-yl) 4-[5-(4-octoxyphenyl)pyrimidin-2-yl]benzoate
CID 53787535
(2-Fluoro-4-heptylphenyl) 4-(5-butylpyrimidin-2-yl)benzoate
CID 53789171
1,1,1-Trifluorodecan-2-yl 3-fluoro-4-[4-(5-undecoxypyrimidin-2-yl)benzoyl]oxybenzoate
CID 53789674
US10308615, Example 157
CID 134539232
Pyrimidine, 5-nonyl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-
CID 13931859

Frequently Asked Questions

What is the IUPAC name of [4-(3-ethoxy-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-heptylpyrimidin-2-yl)benzoate?
The IUPAC name of [4-(3-ethoxy-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-heptylpyrimidin-2-yl)benzoate (CID 22913191) is [4-(3-ethoxy-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-heptylpyrimidin-2-yl)benzoate.
What is the SMILES notation for [4-(3-ethoxy-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-heptylpyrimidin-2-yl)benzoate?
The canonical SMILES for [4-(3-ethoxy-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-heptylpyrimidin-2-yl)benzoate is CCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(COCC)C(F)(F)F)cc3)cc2)nc1.
What is the InChIKey of [4-(3-ethoxy-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-heptylpyrimidin-2-yl)benzoate?
The InChIKey is UTDDWHZWPKOLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N2O5/c1-3-5-6-7-8-9-21-18-34-27(35-19-21)22-10-12-23(13-11-22)28(36)39-25-16-14-24(15-17-25)29(37)40-26(20-38-4-2)30(31,32)33/h10-19,26H,3-9,20H2,1-2H3.
What are the key properties of [4-(3-ethoxy-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-heptylpyrimidin-2-yl)benzoate?
[4-(3-ethoxy-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-heptylpyrimidin-2-yl)benzoate has a molecular weight of 558.60 g/mol, XLogP of 7.00, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-ethoxy-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-heptylpyrimidin-2-yl)benzoate is sourced from PubChem (CID 22913191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).