[4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-heptylbenzoate

C31H39ClN2O2 — CID 70392049

IUPAC[4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-heptylbenzoate
SMILESCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(CCCCCCC)c(Cl)c3)cc2)nc1
InChIInChI=1S/C31H39ClN2O2/c1-3-5-7-9-11-13-24-22-33-30(34-23-24)26-17-19-28(20-18-26)36-31(35)27-16-15-25(29(32)21-27)14-12-10-8-6-4-2/h15-23H,3-14H2,1-2H3
InChIKeySOWGVAPZIOGMEI-UHFFFAOYSA-N
MW507.12 g/mol
LogP9.04
Rot. Bonds15

About [4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-heptylbenzoate

[4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-heptylbenzoate (PubChem CID 70392049) has the molecular formula C31H39ClN2O2 and a molecular weight of 507.12 g/mol. Its IUPAC name is [4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-heptylbenzoate.

Molecular Properties

Compound Name[4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-heptylbenzoate
PubChem CID70392049
Molecular FormulaC31H39ClN2O2
Molecular Weight507.12 g/mol
Exact Mass506.27
IUPAC Name[4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-heptylbenzoate
SMILESCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(CCCCCCC)c(Cl)c3)cc2)nc1
InChIInChI=1S/C31H39ClN2O2/c1-3-5-7-9-11-13-24-22-33-30(34-23-24)26-17-19-28(20-18-26)36-31(35)27-16-15-25(29(32)21-27)14-12-10-8-6-4-2/h15-23H,3-14H2,1-2H3
InChIKeySOWGVAPZIOGMEI-UHFFFAOYSA-N
XLogP9.04
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.12
LogP ≤ 59.04
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'}

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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-nonylpyrimidin-2-yl)phenyl] 3-chloro-4-nonylbenzoate
CID 21246723
[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-nonylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate
CID 21246904
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-cyano-4-nonylbenzoate
CID 21247058
[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-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-heptylbenzoate?
The IUPAC name of [4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-heptylbenzoate (CID 70392049) is [4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-heptylbenzoate.
What is the SMILES notation for [4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-heptylbenzoate?
The canonical SMILES for [4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-heptylbenzoate is CCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(CCCCCCC)c(Cl)c3)cc2)nc1.
What is the InChIKey of [4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-heptylbenzoate?
The InChIKey is SOWGVAPZIOGMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN2O2/c1-3-5-7-9-11-13-24-22-33-30(34-23-24)26-17-19-28(20-18-26)36-31(35)27-16-15-25(29(32)21-27)14-12-10-8-6-4-2/h15-23H,3-14H2,1-2H3.
What are the key properties of [4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-heptylbenzoate?
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-heptylbenzoate has a molecular weight of 507.12 g/mol, XLogP of 9.04, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-heptylbenzoate is sourced from PubChem (CID 70392049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).