[4-(5-heptylpyrimidin-2-yl)phenyl] 3-cyano-4-nonylbenzoate

C34H43N3O2 — CID 21247058

IUPAC[4-(5-heptylpyrimidin-2-yl)phenyl] 3-cyano-4-nonylbenzoate
SMILESCCCCCCCCCc1ccc(C(=O)Oc2ccc(-c3ncc(CCCCCCC)cn3)cc2)cc1C#N
InChIInChI=1S/C34H43N3O2/c1-3-5-7-9-10-12-14-16-28-17-18-30(23-31(28)24-35)34(38)39-32-21-19-29(20-22-32)33-36-25-27(26-37-33)15-13-11-8-6-4-2/h17-23,25-26H,3-16H2,1-2H3
InChIKeyYIHKSDVHTJHCNH-UHFFFAOYSA-N
MW525.74 g/mol
LogP9.04
Rot. Bonds17

About [4-(5-heptylpyrimidin-2-yl)phenyl] 3-cyano-4-nonylbenzoate

[4-(5-heptylpyrimidin-2-yl)phenyl] 3-cyano-4-nonylbenzoate (PubChem CID 21247058) has the molecular formula C34H43N3O2 and a molecular weight of 525.74 g/mol. Its IUPAC name is [4-(5-heptylpyrimidin-2-yl)phenyl] 3-cyano-4-nonylbenzoate.

Molecular Properties

Compound Name[4-(5-heptylpyrimidin-2-yl)phenyl] 3-cyano-4-nonylbenzoate
PubChem CID21247058
Molecular FormulaC34H43N3O2
Molecular Weight525.74 g/mol
Exact Mass525.34
IUPAC Name[4-(5-heptylpyrimidin-2-yl)phenyl] 3-cyano-4-nonylbenzoate
SMILESCCCCCCCCCc1ccc(C(=O)Oc2ccc(-c3ncc(CCCCCCC)cn3)cc2)cc1C#N
InChIInChI=1S/C34H43N3O2/c1-3-5-7-9-10-12-14-16-28-17-18-30(23-31(28)24-35)34(38)39-32-21-19-29(20-22-32)33-36-25-27(26-37-33)15-13-11-8-6-4-2/h17-23,25-26H,3-16H2,1-2H3
InChIKeyYIHKSDVHTJHCNH-UHFFFAOYSA-N
XLogP9.04
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.74
LogP ≤ 59.04
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-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-chloro-4-hexylbenzoate
CID 21246716
[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-pentylpyrimidin-2-yl)phenyl] 3-bromo-4-hexylbenzoate
CID 21247003
[4-(5-propylpyrimidin-2-yl)phenyl] 3-chloro-4-octylbenzoate
CID 21247039
[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
(2-cyano-4-decylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate
CID 54011730
(2-cyano-4-hexylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate
CID 54281207

Frequently Asked Questions

What is the IUPAC name of [4-(5-heptylpyrimidin-2-yl)phenyl] 3-cyano-4-nonylbenzoate?
The IUPAC name of [4-(5-heptylpyrimidin-2-yl)phenyl] 3-cyano-4-nonylbenzoate (CID 21247058) is [4-(5-heptylpyrimidin-2-yl)phenyl] 3-cyano-4-nonylbenzoate.
What is the SMILES notation for [4-(5-heptylpyrimidin-2-yl)phenyl] 3-cyano-4-nonylbenzoate?
The canonical SMILES for [4-(5-heptylpyrimidin-2-yl)phenyl] 3-cyano-4-nonylbenzoate is CCCCCCCCCc1ccc(C(=O)Oc2ccc(-c3ncc(CCCCCCC)cn3)cc2)cc1C#N.
What is the InChIKey of [4-(5-heptylpyrimidin-2-yl)phenyl] 3-cyano-4-nonylbenzoate?
The InChIKey is YIHKSDVHTJHCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O2/c1-3-5-7-9-10-12-14-16-28-17-18-30(23-31(28)24-35)34(38)39-32-21-19-29(20-22-32)33-36-25-27(26-37-33)15-13-11-8-6-4-2/h17-23,25-26H,3-16H2,1-2H3.
What are the key properties of [4-(5-heptylpyrimidin-2-yl)phenyl] 3-cyano-4-nonylbenzoate?
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-cyano-4-nonylbenzoate has a molecular weight of 525.74 g/mol, XLogP of 9.04, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-heptylpyrimidin-2-yl)phenyl] 3-cyano-4-nonylbenzoate is sourced from PubChem (CID 21247058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).