[4-(5-nonylpyrimidin-2-yl)phenyl] 4-(2-chloro-3-methylbutanoyl)oxybenzoate

C31H37ClN2O4 — CID 19844473

IUPAC[4-(5-nonylpyrimidin-2-yl)phenyl] 4-(2-chloro-3-methylbutanoyl)oxybenzoate
SMILESCCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(OC(=O)C(Cl)C(C)C)cc3)cc2)nc1
InChIInChI=1S/C31H37ClN2O4/c1-4-5-6-7-8-9-10-11-23-20-33-29(34-21-23)24-12-16-26(17-13-24)37-30(35)25-14-18-27(19-15-25)38-31(36)28(32)22(2)3/h12-22,28H,4-11H2,1-3H3
InChIKeyZTDZSHBERNBYLW-UHFFFAOYSA-N
MW537.10 g/mol
LogP7.82
Rot. Bonds14

About [4-(5-nonylpyrimidin-2-yl)phenyl] 4-(2-chloro-3-methylbutanoyl)oxybenzoate

[4-(5-nonylpyrimidin-2-yl)phenyl] 4-(2-chloro-3-methylbutanoyl)oxybenzoate (PubChem CID 19844473) has the molecular formula C31H37ClN2O4 and a molecular weight of 537.10 g/mol. Its IUPAC name is [4-(5-nonylpyrimidin-2-yl)phenyl] 4-(2-chloro-3-methylbutanoyl)oxybenzoate.

Molecular Properties

Compound Name[4-(5-nonylpyrimidin-2-yl)phenyl] 4-(2-chloro-3-methylbutanoyl)oxybenzoate
PubChem CID19844473
Molecular FormulaC31H37ClN2O4
Molecular Weight537.10 g/mol
Exact Mass536.24
IUPAC Name[4-(5-nonylpyrimidin-2-yl)phenyl] 4-(2-chloro-3-methylbutanoyl)oxybenzoate
SMILESCCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(OC(=O)C(Cl)C(C)C)cc3)cc2)nc1
InChIInChI=1S/C31H37ClN2O4/c1-4-5-6-7-8-9-10-11-23-20-33-29(34-21-23)24-12-16-26(17-13-24)37-30(35)25-14-18-27(19-15-25)38-31(36)28(32)22(2)3/h12-22,28H,4-11H2,1-3H3
InChIKeyZTDZSHBERNBYLW-UHFFFAOYSA-N
XLogP7.82
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.10
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[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-(5-nonylpyrimidin-2-yl)phenyl] 2-chloro-4-methylpentanoate
CID 139882303
[4-(5-octylpyrimidin-2-yl)phenyl] 4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoate
CID 139708450
[4-[(2S)-2-methylbutyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 18632537
[4-(5-heptylpyrimidin-2-yl)phenyl] 2-chloro-3,3-dimethylbutanoate
CID 139882425
[4-[2-[4-(2-chloro-3-methylbutanoyl)oxyphenyl]ethyl]phenyl] 4-octoxybenzoate
CID 102016061
[4-(2-hexanoyloxypropanoyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 19810097
[4-(2-butanoyloxypropanoyl)phenyl] 4-(5-heptylpyrimidin-2-yl)benzoate
CID 19810067
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate
CID 21246716
[4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate
CID 21246962
[4-(5-nonylpyrimidin-2-yl)phenyl] 3-chloro-4-nonylbenzoate
CID 21246723

Frequently Asked Questions

What is the IUPAC name of [4-(5-nonylpyrimidin-2-yl)phenyl] 4-(2-chloro-3-methylbutanoyl)oxybenzoate?
The IUPAC name of [4-(5-nonylpyrimidin-2-yl)phenyl] 4-(2-chloro-3-methylbutanoyl)oxybenzoate (CID 19844473) is [4-(5-nonylpyrimidin-2-yl)phenyl] 4-(2-chloro-3-methylbutanoyl)oxybenzoate.
What is the SMILES notation for [4-(5-nonylpyrimidin-2-yl)phenyl] 4-(2-chloro-3-methylbutanoyl)oxybenzoate?
The canonical SMILES for [4-(5-nonylpyrimidin-2-yl)phenyl] 4-(2-chloro-3-methylbutanoyl)oxybenzoate is CCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(OC(=O)C(Cl)C(C)C)cc3)cc2)nc1.
What is the InChIKey of [4-(5-nonylpyrimidin-2-yl)phenyl] 4-(2-chloro-3-methylbutanoyl)oxybenzoate?
The InChIKey is ZTDZSHBERNBYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN2O4/c1-4-5-6-7-8-9-10-11-23-20-33-29(34-21-23)24-12-16-26(17-13-24)37-30(35)25-14-18-27(19-15-25)38-31(36)28(32)22(2)3/h12-22,28H,4-11H2,1-3H3.
What are the key properties of [4-(5-nonylpyrimidin-2-yl)phenyl] 4-(2-chloro-3-methylbutanoyl)oxybenzoate?
[4-(5-nonylpyrimidin-2-yl)phenyl] 4-(2-chloro-3-methylbutanoyl)oxybenzoate has a molecular weight of 537.10 g/mol, XLogP of 7.82, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-nonylpyrimidin-2-yl)phenyl] 4-(2-chloro-3-methylbutanoyl)oxybenzoate is sourced from PubChem (CID 19844473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).