[4-(5-ethylpyrimidin-2-yl)phenyl] 4-(4-undecylsulfanylphenyl)benzoate

C36H42N2O2S — CID 70387481

IUPAC[4-(5-ethylpyrimidin-2-yl)phenyl] 4-(4-undecylsulfanylphenyl)benzoate
SMILESCCCCCCCCCCCSc1ccc(-c2ccc(C(=O)Oc3ccc(-c4ncc(CC)cn4)cc3)cc2)cc1
InChIInChI=1S/C36H42N2O2S/c1-3-5-6-7-8-9-10-11-12-25-41-34-23-19-30(20-24-34)29-13-15-32(16-14-29)36(39)40-33-21-17-31(18-22-33)35-37-26-28(4-2)27-38-35/h13-24,26-27H,3-12,25H2,1-2H3
InChIKeySTQNRAQMGRNBRI-UHFFFAOYSA-N
MW566.81 g/mol
LogP10.22
Rot. Bonds16

About [4-(5-ethylpyrimidin-2-yl)phenyl] 4-(4-undecylsulfanylphenyl)benzoate

[4-(5-ethylpyrimidin-2-yl)phenyl] 4-(4-undecylsulfanylphenyl)benzoate (PubChem CID 70387481) has the molecular formula C36H42N2O2S and a molecular weight of 566.81 g/mol. Its IUPAC name is [4-(5-ethylpyrimidin-2-yl)phenyl] 4-(4-undecylsulfanylphenyl)benzoate.

Molecular Properties

Compound Name[4-(5-ethylpyrimidin-2-yl)phenyl] 4-(4-undecylsulfanylphenyl)benzoate
PubChem CID70387481
Molecular FormulaC36H42N2O2S
Molecular Weight566.81 g/mol
Exact Mass566.30
IUPAC Name[4-(5-ethylpyrimidin-2-yl)phenyl] 4-(4-undecylsulfanylphenyl)benzoate
SMILESCCCCCCCCCCCSc1ccc(-c2ccc(C(=O)Oc3ccc(-c4ncc(CC)cn4)cc3)cc2)cc1
InChIInChI=1S/C36H42N2O2S/c1-3-5-6-7-8-9-10-11-12-25-41-34-23-19-30(20-24-34)29-13-15-32(16-14-29)36(39)40-33-21-17-31(18-22-33)35-37-26-28(4-2)27-38-35/h13-24,26-27H,3-12,25H2,1-2H3
InChIKeySTQNRAQMGRNBRI-UHFFFAOYSA-N
XLogP10.22
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.81
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(5-ethylpyrimidin-2-yl)phenyl] 4-(4-undecylsulfanylphenyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(5-ethylpyrimidin-2-yl)phenyl] 4-(4-hexylsulfanylphenyl)benzoate
CID 70386863
[4-(4-decylsulfanylphenyl)phenyl] 4-(4-octylsulfanylphenyl)benzoate
CID 70387911
[4-(4-pentylsulfanylphenyl)phenyl] 4-(4-pentylsulfanylphenyl)benzoate
CID 70387521
[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
[4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate
CID 3769000
2-(4-nonylsulfanylphenyl)-5-pentylpyrimidine
CID 54099109
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-(5-octylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate
CID 54411583
[4-(5-hexylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate
CID 54566949

Frequently Asked Questions

What is the IUPAC name of [4-(5-ethylpyrimidin-2-yl)phenyl] 4-(4-undecylsulfanylphenyl)benzoate?
The IUPAC name of [4-(5-ethylpyrimidin-2-yl)phenyl] 4-(4-undecylsulfanylphenyl)benzoate (CID 70387481) is [4-(5-ethylpyrimidin-2-yl)phenyl] 4-(4-undecylsulfanylphenyl)benzoate.
What is the SMILES notation for [4-(5-ethylpyrimidin-2-yl)phenyl] 4-(4-undecylsulfanylphenyl)benzoate?
The canonical SMILES for [4-(5-ethylpyrimidin-2-yl)phenyl] 4-(4-undecylsulfanylphenyl)benzoate is CCCCCCCCCCCSc1ccc(-c2ccc(C(=O)Oc3ccc(-c4ncc(CC)cn4)cc3)cc2)cc1.
What is the InChIKey of [4-(5-ethylpyrimidin-2-yl)phenyl] 4-(4-undecylsulfanylphenyl)benzoate?
The InChIKey is STQNRAQMGRNBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N2O2S/c1-3-5-6-7-8-9-10-11-12-25-41-34-23-19-30(20-24-34)29-13-15-32(16-14-29)36(39)40-33-21-17-31(18-22-33)35-37-26-28(4-2)27-38-35/h13-24,26-27H,3-12,25H2,1-2H3.
What are the key properties of [4-(5-ethylpyrimidin-2-yl)phenyl] 4-(4-undecylsulfanylphenyl)benzoate?
[4-(5-ethylpyrimidin-2-yl)phenyl] 4-(4-undecylsulfanylphenyl)benzoate has a molecular weight of 566.81 g/mol, XLogP of 10.22, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-ethylpyrimidin-2-yl)phenyl] 4-(4-undecylsulfanylphenyl)benzoate is sourced from PubChem (CID 70387481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).