2-[4-(5-nonylpyrimidin-2-yl)phenyl]nonanoic acid

C28H42N2O2 — CID 172706688

IUPAC2-[4-(5-nonylpyrimidin-2-yl)phenyl]nonanoic acid
SMILESCCCCCCCCCc1cnc(-c2ccc(C(CCCCCCC)C(=O)O)cc2)nc1
InChIInChI=1S/C28H42N2O2/c1-3-5-7-9-10-12-13-15-23-21-29-27(30-22-23)25-19-17-24(18-20-25)26(28(31)32)16-14-11-8-6-4-2/h17-22,26H,3-16H2,1-2H3,(H,31,32)
InChIKeyDRGYRQIXWONRKA-UHFFFAOYSA-N
MW438.66 g/mol
LogP7.97
Rot. Bonds17

About 2-[4-(5-nonylpyrimidin-2-yl)phenyl]nonanoic acid

2-[4-(5-nonylpyrimidin-2-yl)phenyl]nonanoic acid (PubChem CID 172706688) has the molecular formula C28H42N2O2 and a molecular weight of 438.66 g/mol. Its IUPAC name is 2-[4-(5-nonylpyrimidin-2-yl)phenyl]nonanoic acid.

Molecular Properties

Compound Name2-[4-(5-nonylpyrimidin-2-yl)phenyl]nonanoic acid
PubChem CID172706688
Molecular FormulaC28H42N2O2
Molecular Weight438.66 g/mol
Exact Mass438.32
IUPAC Name2-[4-(5-nonylpyrimidin-2-yl)phenyl]nonanoic acid
SMILESCCCCCCCCCc1cnc(-c2ccc(C(CCCCCCC)C(=O)O)cc2)nc1
InChIInChI=1S/C28H42N2O2/c1-3-5-7-9-10-12-13-15-23-21-29-27(30-22-23)25-19-17-24(18-20-25)26(28(31)32)16-14-11-8-6-4-2/h17-22,26H,3-16H2,1-2H3,(H,31,32)
InChIKeyDRGYRQIXWONRKA-UHFFFAOYSA-N
XLogP7.97
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.66
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S)-1-[4-(5-decylpyrimidin-2-yl)phenyl]nonane-1,2-diol
CID 139710494
2-[[4-(5-butylpyrimidin-2-yl)phenyl]methyl]decanoic acid
CID 57242753
2-bromo-5-[4-(5-hexylpyrimidin-2-yl)phenyl]-3-methylpentanoic acid
CID 57112804
2-[4-(5-decylpyrimidin-2-yl)phenyl]acetic acid
CID 70283460
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569
5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
2-(4-decylphenyl)-5-pentadecylpyrimidine
CID 139803474
5-octyl-2-(4-octylphenyl)pyrimidine
CID 18544772
2-(4-hexylphenyl)-5-(9-methyldecyl)pyrimidine
CID 139803492

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-nonylpyrimidin-2-yl)phenyl]nonanoic acid?
The IUPAC name of 2-[4-(5-nonylpyrimidin-2-yl)phenyl]nonanoic acid (CID 172706688) is 2-[4-(5-nonylpyrimidin-2-yl)phenyl]nonanoic acid.
What is the SMILES notation for 2-[4-(5-nonylpyrimidin-2-yl)phenyl]nonanoic acid?
The canonical SMILES for 2-[4-(5-nonylpyrimidin-2-yl)phenyl]nonanoic acid is CCCCCCCCCc1cnc(-c2ccc(C(CCCCCCC)C(=O)O)cc2)nc1.
What is the InChIKey of 2-[4-(5-nonylpyrimidin-2-yl)phenyl]nonanoic acid?
The InChIKey is DRGYRQIXWONRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O2/c1-3-5-7-9-10-12-13-15-23-21-29-27(30-22-23)25-19-17-24(18-20-25)26(28(31)32)16-14-11-8-6-4-2/h17-22,26H,3-16H2,1-2H3,(H,31,32).
What are the key properties of 2-[4-(5-nonylpyrimidin-2-yl)phenyl]nonanoic acid?
2-[4-(5-nonylpyrimidin-2-yl)phenyl]nonanoic acid has a molecular weight of 438.66 g/mol, XLogP of 7.97, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-nonylpyrimidin-2-yl)phenyl]nonanoic acid is sourced from PubChem (CID 172706688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).