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

C31H32N2O2S — CID 70386863

IUPAC[4-(5-ethylpyrimidin-2-yl)phenyl] 4-(4-hexylsulfanylphenyl)benzoate
SMILESCCCCCCSc1ccc(-c2ccc(C(=O)Oc3ccc(-c4ncc(CC)cn4)cc3)cc2)cc1
InChIInChI=1S/C31H32N2O2S/c1-3-5-6-7-20-36-29-18-14-25(15-19-29)24-8-10-27(11-9-24)31(34)35-28-16-12-26(13-17-28)30-32-21-23(4-2)22-33-30/h8-19,21-22H,3-7,20H2,1-2H3
InChIKeyKVEPZRSURFTEJJ-UHFFFAOYSA-N
MW496.68 g/mol
LogP8.26
Rot. Bonds11

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

[4-(5-ethylpyrimidin-2-yl)phenyl] 4-(4-hexylsulfanylphenyl)benzoate (PubChem CID 70386863) has the molecular formula C31H32N2O2S and a molecular weight of 496.68 g/mol. Its IUPAC name is [4-(5-ethylpyrimidin-2-yl)phenyl] 4-(4-hexylsulfanylphenyl)benzoate.

Molecular Properties

Compound Name[4-(5-ethylpyrimidin-2-yl)phenyl] 4-(4-hexylsulfanylphenyl)benzoate
PubChem CID70386863
Molecular FormulaC31H32N2O2S
Molecular Weight496.68 g/mol
Exact Mass496.22
IUPAC Name[4-(5-ethylpyrimidin-2-yl)phenyl] 4-(4-hexylsulfanylphenyl)benzoate
SMILESCCCCCCSc1ccc(-c2ccc(C(=O)Oc3ccc(-c4ncc(CC)cn4)cc3)cc2)cc1
InChIInChI=1S/C31H32N2O2S/c1-3-5-6-7-20-36-29-18-14-25(15-19-29)24-8-10-27(11-9-24)31(34)35-28-16-12-26(13-17-28)30-32-21-23(4-2)22-33-30/h8-19,21-22H,3-7,20H2,1-2H3
InChIKeyKVEPZRSURFTEJJ-UHFFFAOYSA-N
XLogP8.26
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.68
LogP ≤ 58.26
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'}

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Related Compounds

[4-(5-ethylpyrimidin-2-yl)phenyl] 4-(4-undecylsulfanylphenyl)benzoate
CID 70387481
[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-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[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-(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-hexylsulfanylphenyl)benzoate?
The IUPAC name of [4-(5-ethylpyrimidin-2-yl)phenyl] 4-(4-hexylsulfanylphenyl)benzoate (CID 70386863) is [4-(5-ethylpyrimidin-2-yl)phenyl] 4-(4-hexylsulfanylphenyl)benzoate.
What is the SMILES notation for [4-(5-ethylpyrimidin-2-yl)phenyl] 4-(4-hexylsulfanylphenyl)benzoate?
The canonical SMILES for [4-(5-ethylpyrimidin-2-yl)phenyl] 4-(4-hexylsulfanylphenyl)benzoate is CCCCCCSc1ccc(-c2ccc(C(=O)Oc3ccc(-c4ncc(CC)cn4)cc3)cc2)cc1.
What is the InChIKey of [4-(5-ethylpyrimidin-2-yl)phenyl] 4-(4-hexylsulfanylphenyl)benzoate?
The InChIKey is KVEPZRSURFTEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O2S/c1-3-5-6-7-20-36-29-18-14-25(15-19-29)24-8-10-27(11-9-24)31(34)35-28-16-12-26(13-17-28)30-32-21-23(4-2)22-33-30/h8-19,21-22H,3-7,20H2,1-2H3.
What are the key properties of [4-(5-ethylpyrimidin-2-yl)phenyl] 4-(4-hexylsulfanylphenyl)benzoate?
[4-(5-ethylpyrimidin-2-yl)phenyl] 4-(4-hexylsulfanylphenyl)benzoate has a molecular weight of 496.68 g/mol, XLogP of 8.26, 11 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-hexylsulfanylphenyl)benzoate is sourced from PubChem (CID 70386863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).