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

C30H37ClN2O2 — CID 21246716

IUPAC[4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate
SMILESCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(CCCCCC)c(Cl)c3)cc2)nc1
InChIInChI=1S/C30H37ClN2O2/c1-3-5-7-9-10-12-23-21-32-29(33-22-23)25-16-18-27(19-17-25)35-30(34)26-15-14-24(28(31)20-26)13-11-8-6-4-2/h14-22H,3-13H2,1-2H3
InChIKeyLFUNLRLRJGGJTQ-UHFFFAOYSA-N
MW493.09 g/mol
LogP8.65
Rot. Bonds14

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

[4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate (PubChem CID 21246716) has the molecular formula C30H37ClN2O2 and a molecular weight of 493.09 g/mol. Its IUPAC name is [4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate.

Molecular Properties

Compound Name[4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate
PubChem CID21246716
Molecular FormulaC30H37ClN2O2
Molecular Weight493.09 g/mol
Exact Mass492.25
IUPAC Name[4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate
SMILESCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(CCCCCC)c(Cl)c3)cc2)nc1
InChIInChI=1S/C30H37ClN2O2/c1-3-5-7-9-10-12-23-21-32-29(33-22-23)25-16-18-27(19-17-25)35-30(34)26-15-14-24(28(31)20-26)13-11-8-6-4-2/h14-22H,3-13H2,1-2H3
InChIKeyLFUNLRLRJGGJTQ-UHFFFAOYSA-N
XLogP8.65
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.09
LogP ≤ 58.65
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-heptylbenzoate
CID 70392049
[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-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-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate?
The IUPAC name of [4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate (CID 21246716) is [4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate.
What is the SMILES notation for [4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate?
The canonical SMILES for [4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate is CCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(CCCCCC)c(Cl)c3)cc2)nc1.
What is the InChIKey of [4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate?
The InChIKey is LFUNLRLRJGGJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN2O2/c1-3-5-7-9-10-12-23-21-32-29(33-22-23)25-16-18-27(19-17-25)35-30(34)26-15-14-24(28(31)20-26)13-11-8-6-4-2/h14-22H,3-13H2,1-2H3.
What are the key properties of [4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate?
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate has a molecular weight of 493.09 g/mol, XLogP of 8.65, 14 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-hexylbenzoate is sourced from PubChem (CID 21246716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).