10-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]decanoic acid

C29H44N2O4 — CID 54551440

IUPAC10-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]decanoic acid
SMILESCCCCCOCCCCOc1cnc(-c2ccc(CCCCCCCCCC(=O)O)cc2)nc1
InChIInChI=1S/C29H44N2O4/c1-2-3-11-20-34-21-12-13-22-35-27-23-30-29(31-24-27)26-18-16-25(17-19-26)14-9-7-5-4-6-8-10-15-28(32)33/h16-19,23-24H,2-15,20-22H2,1H3,(H,32,33)
InChIKeyZKEGWBOPTDOIAE-UHFFFAOYSA-N
MW484.68 g/mol
LogP7.26
Rot. Bonds21

About 10-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]decanoic acid

10-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]decanoic acid (PubChem CID 54551440) has the molecular formula C29H44N2O4 and a molecular weight of 484.68 g/mol. Its IUPAC name is 10-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]decanoic acid.

Molecular Properties

Compound Name10-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]decanoic acid
PubChem CID54551440
Molecular FormulaC29H44N2O4
Molecular Weight484.68 g/mol
Exact Mass484.33
IUPAC Name10-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]decanoic acid
SMILESCCCCCOCCCCOc1cnc(-c2ccc(CCCCCCCCCC(=O)O)cc2)nc1
InChIInChI=1S/C29H44N2O4/c1-2-3-11-20-34-21-12-13-22-35-27-23-30-29(31-24-27)26-18-16-25(17-19-26)14-9-7-5-4-6-8-10-15-28(32)33/h16-19,23-24H,2-15,20-22H2,1H3,(H,32,33)
InChIKeyZKEGWBOPTDOIAE-UHFFFAOYSA-N
XLogP7.26
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine
CID 86002094
2-(4-decylphenyl)-5-dodecoxypyrimidine
CID 14533413
5-tridecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863107
5-dodecoxy-2-(4-hexylphenyl)pyrimidine
CID 14533375
2-(4-dodecylphenyl)-5-heptoxypyrimidine
CID 19863100
5-tetradecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863112
2-(4-hexylphenyl)-5-undecoxypyrimidine
CID 14533374
5-dodecoxy-2-(4-dodecylphenyl)pyrimidine
CID 19863139
5-heptoxy-2-(4-pentylphenyl)pyrimidine
CID 19840016
(E)-11-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]undec-2-enoic acid
CID 67681627
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
4-[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl]butanoic acid
CID 70191963

Frequently Asked Questions

What is the IUPAC name of 10-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]decanoic acid?
The IUPAC name of 10-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]decanoic acid (CID 54551440) is 10-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]decanoic acid.
What is the SMILES notation for 10-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]decanoic acid?
The canonical SMILES for 10-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]decanoic acid is CCCCCOCCCCOc1cnc(-c2ccc(CCCCCCCCCC(=O)O)cc2)nc1.
What is the InChIKey of 10-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]decanoic acid?
The InChIKey is ZKEGWBOPTDOIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2O4/c1-2-3-11-20-34-21-12-13-22-35-27-23-30-29(31-24-27)26-18-16-25(17-19-26)14-9-7-5-4-6-8-10-15-28(32)33/h16-19,23-24H,2-15,20-22H2,1H3,(H,32,33).
What are the key properties of 10-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]decanoic acid?
10-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]decanoic acid has a molecular weight of 484.68 g/mol, XLogP of 7.26, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]decanoic acid is sourced from PubChem (CID 54551440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).