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

C32H37F3N2O5 — CID 22913426

IUPAC[4-(3-ethoxy-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-nonylpyrimidin-2-yl)benzoate
SMILESCCCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(COCC)C(F)(F)F)cc3)cc2)nc1
InChIInChI=1S/C32H37F3N2O5/c1-3-5-6-7-8-9-10-11-23-20-36-29(37-21-23)24-12-14-25(15-13-24)30(38)41-27-18-16-26(17-19-27)31(39)42-28(22-40-4-2)32(33,34)35/h12-21,28H,3-11,22H2,1-2H3
InChIKeyLGITVILUOJFRJX-UHFFFAOYSA-N
MW586.65 g/mol
LogP7.78
Rot. Bonds16

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

[4-(3-ethoxy-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-nonylpyrimidin-2-yl)benzoate (PubChem CID 22913426) has the molecular formula C32H37F3N2O5 and a molecular weight of 586.65 g/mol. Its IUPAC name is [4-(3-ethoxy-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-nonylpyrimidin-2-yl)benzoate.

Molecular Properties

Compound Name[4-(3-ethoxy-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-nonylpyrimidin-2-yl)benzoate
PubChem CID22913426
Molecular FormulaC32H37F3N2O5
Molecular Weight586.65 g/mol
Exact Mass586.27
IUPAC Name[4-(3-ethoxy-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-nonylpyrimidin-2-yl)benzoate
SMILESCCCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(COCC)C(F)(F)F)cc3)cc2)nc1
InChIInChI=1S/C32H37F3N2O5/c1-3-5-6-7-8-9-10-11-23-20-36-29(37-21-23)24-12-14-25(15-13-24)30(38)41-27-18-16-26(17-19-27)31(39)42-28(22-40-4-2)32(33,34)35/h12-21,28H,3-11,22H2,1-2H3
InChIKeyLGITVILUOJFRJX-UHFFFAOYSA-N
XLogP7.78
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.65
LogP ≤ 57.78
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
2-[2-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-N-[3-[4-(trifluoromethyl)phenoxy]propyl]pyrimidine-5-carboxamide
CID 168268905
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
US10308615, Example 157
CID 134539232
4-Trifluoromethyl-benzoic acid 4-(5-hexyl-pyrimidin-2-yl)-phenyl ester
CID 13931875
5-Nonyl-2-[4-(4-trifluoromethoxy-benzyloxy)-phenyl]-pyrimidine
CID 14438448
2-Fluoro-4-(5-hexyl-pyrimidin-2-yl)-benzoic acid 4-(2-ethoxy-ethyl)-2,3-difluoro-phenyl ester
CID 14495709
p-(5-Nonylpyrimidin-2-yl)-phenyl p-(trifluoromethyl)-benzoate
CID 19021184
2,3-Difluoro-4-propyl-benzoic acid 4-(5-heptyl-pyrimidin-2-yl)-phenyl ester
CID 19103780
4-(5-Dodecylpyrimidin-2-yl)phenyl 4-fluorobenzoate
CID 15332710
[4-[2-[4-[(2R)-2-fluorohexoxy]phenyl]pyrimidin-5-yl]phenyl] (2R)-2-butoxypropanoate
CID 101734657

Frequently Asked Questions

What is the IUPAC name of [4-(3-ethoxy-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-nonylpyrimidin-2-yl)benzoate?
The IUPAC name of [4-(3-ethoxy-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-nonylpyrimidin-2-yl)benzoate (CID 22913426) is [4-(3-ethoxy-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-nonylpyrimidin-2-yl)benzoate.
What is the SMILES notation for [4-(3-ethoxy-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-nonylpyrimidin-2-yl)benzoate?
The canonical SMILES for [4-(3-ethoxy-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-nonylpyrimidin-2-yl)benzoate is CCCCCCCCCc1cnc(-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-nonylpyrimidin-2-yl)benzoate?
The InChIKey is LGITVILUOJFRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N2O5/c1-3-5-6-7-8-9-10-11-23-20-36-29(37-21-23)24-12-14-25(15-13-24)30(38)41-27-18-16-26(17-19-27)31(39)42-28(22-40-4-2)32(33,34)35/h12-21,28H,3-11,22H2,1-2H3.
What are the key properties of [4-(3-ethoxy-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-nonylpyrimidin-2-yl)benzoate?
[4-(3-ethoxy-1,1,1-trifluoropropan-2-yl)oxycarbonylphenyl] 4-(5-nonylpyrimidin-2-yl)benzoate has a molecular weight of 586.65 g/mol, XLogP of 7.78, 16 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-nonylpyrimidin-2-yl)benzoate is sourced from PubChem (CID 22913426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).