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

C35H47ClN2O2 — CID 21246723

IUPAC[4-(5-nonylpyrimidin-2-yl)phenyl] 3-chloro-4-nonylbenzoate
SMILESCCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(CCCCCCCCC)c(Cl)c3)cc2)nc1
InChIInChI=1S/C35H47ClN2O2/c1-3-5-7-9-11-13-15-17-28-26-37-34(38-27-28)30-21-23-32(24-22-30)40-35(39)31-20-19-29(33(36)25-31)18-16-14-12-10-8-6-4-2/h19-27H,3-18H2,1-2H3
InChIKeyTWNAOBZVITUSOE-UHFFFAOYSA-N
MW563.23 g/mol
LogP10.60
Rot. Bonds19

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

[4-(5-nonylpyrimidin-2-yl)phenyl] 3-chloro-4-nonylbenzoate (PubChem CID 21246723) has the molecular formula C35H47ClN2O2 and a molecular weight of 563.23 g/mol. Its IUPAC name is [4-(5-nonylpyrimidin-2-yl)phenyl] 3-chloro-4-nonylbenzoate.

Molecular Properties

Compound Name[4-(5-nonylpyrimidin-2-yl)phenyl] 3-chloro-4-nonylbenzoate
PubChem CID21246723
Molecular FormulaC35H47ClN2O2
Molecular Weight563.23 g/mol
Exact Mass562.33
IUPAC Name[4-(5-nonylpyrimidin-2-yl)phenyl] 3-chloro-4-nonylbenzoate
SMILESCCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(CCCCCCCCC)c(Cl)c3)cc2)nc1
InChIInChI=1S/C35H47ClN2O2/c1-3-5-7-9-11-13-15-17-28-26-37-34(38-27-28)30-21-23-32(24-22-30)40-35(39)31-20-19-29(33(36)25-31)18-16-14-12-10-8-6-4-2/h19-27H,3-18H2,1-2H3
InChIKeyTWNAOBZVITUSOE-UHFFFAOYSA-N
XLogP10.60
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.23
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(5-nonylpyrimidin-2-yl)phenyl] 3-chloro-4-nonylbenzoate 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-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate
CID 21246962
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate
CID 21246716
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-heptylbenzoate
CID 70392049
[4-(5-propylpyrimidin-2-yl)phenyl] 3-chloro-4-octylbenzoate
CID 21247039
[4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-heptoxybenzoate
CID 21246853
[4-(5-octylpyrimidin-2-yl)phenyl] 3-chloro-4-nonoxybenzoate
CID 21246689
[4-(5-pentylpyrimidin-2-yl)phenyl] 3-bromo-4-hexylbenzoate
CID 21247003
[4-(5-pentylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate
CID 21247010
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-cyano-4-nonylbenzoate
CID 21247058
[4-(5-nonylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate
CID 21246904
[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

Frequently Asked Questions

What is the IUPAC name of [4-(5-nonylpyrimidin-2-yl)phenyl] 3-chloro-4-nonylbenzoate?
The IUPAC name of [4-(5-nonylpyrimidin-2-yl)phenyl] 3-chloro-4-nonylbenzoate (CID 21246723) is [4-(5-nonylpyrimidin-2-yl)phenyl] 3-chloro-4-nonylbenzoate.
What is the SMILES notation for [4-(5-nonylpyrimidin-2-yl)phenyl] 3-chloro-4-nonylbenzoate?
The canonical SMILES for [4-(5-nonylpyrimidin-2-yl)phenyl] 3-chloro-4-nonylbenzoate is CCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(CCCCCCCCC)c(Cl)c3)cc2)nc1.
What is the InChIKey of [4-(5-nonylpyrimidin-2-yl)phenyl] 3-chloro-4-nonylbenzoate?
The InChIKey is TWNAOBZVITUSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47ClN2O2/c1-3-5-7-9-11-13-15-17-28-26-37-34(38-27-28)30-21-23-32(24-22-30)40-35(39)31-20-19-29(33(36)25-31)18-16-14-12-10-8-6-4-2/h19-27H,3-18H2,1-2H3.
What are the key properties of [4-(5-nonylpyrimidin-2-yl)phenyl] 3-chloro-4-nonylbenzoate?
[4-(5-nonylpyrimidin-2-yl)phenyl] 3-chloro-4-nonylbenzoate has a molecular weight of 563.23 g/mol, XLogP of 10.60, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-nonylpyrimidin-2-yl)phenyl] 3-chloro-4-nonylbenzoate is sourced from PubChem (CID 21246723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).