4-(5-dodecoxypyrimidin-2-yl)benzoic acid

C23H32N2O3 — CID 19895119

IUPAC4-(5-dodecoxypyrimidin-2-yl)benzoic acid
SMILESCCCCCCCCCCCCOc1cnc(-c2ccc(C(=O)O)cc2)nc1
InChIInChI=1S/C23H32N2O3/c1-2-3-4-5-6-7-8-9-10-11-16-28-21-17-24-22(25-18-21)19-12-14-20(15-13-19)23(26)27/h12-15,17-18H,2-11,16H2,1H3,(H,26,27)
InChIKeyNEVPCDAZSLARMJ-UHFFFAOYSA-N
MW384.52 g/mol
LogP6.14
Rot. Bonds14

About 4-(5-dodecoxypyrimidin-2-yl)benzoic acid

4-(5-dodecoxypyrimidin-2-yl)benzoic acid (PubChem CID 19895119) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is 4-(5-dodecoxypyrimidin-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-dodecoxypyrimidin-2-yl)benzoic acid
PubChem CID19895119
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Name4-(5-dodecoxypyrimidin-2-yl)benzoic acid
SMILESCCCCCCCCCCCCOc1cnc(-c2ccc(C(=O)O)cc2)nc1
InChIInChI=1S/C23H32N2O3/c1-2-3-4-5-6-7-8-9-10-11-16-28-21-17-24-22(25-18-21)19-12-14-20(15-13-19)23(26)27/h12-15,17-18H,2-11,16H2,1H3,(H,26,27)
InChIKeyNEVPCDAZSLARMJ-UHFFFAOYSA-N
XLogP6.14
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
6-[2-(4-hexoxyphenyl)pyrimidin-5-yl]oxyhexan-1-ol
CID 18977783
2-(4-butoxyphenyl)pyrimidine-5-carboxylic acid
CID 14765882
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
5-dodecoxy-2-(4-methylphenyl)pyrimidine
CID 18716574
2-(4-hexoxyphenyl)-5-(10-phenoxydecoxy)pyrimidine
CID 102143365
4-[4-(5-hexoxypyrimidin-2-yl)phenyl]phenol
CID 136830873
ethane;4-octoxybenzoic acid
CID 144740890
5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 54363602
2-(4-heptoxyphenyl)pyrimidine-5-carboxamide
CID 14745788
6-(4-hexoxyphenyl)pyridine-3-carboxylic acid
CID 12576504
2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine
CID 86002094

Frequently Asked Questions

What is the IUPAC name of 4-(5-dodecoxypyrimidin-2-yl)benzoic acid?
The IUPAC name of 4-(5-dodecoxypyrimidin-2-yl)benzoic acid (CID 19895119) is 4-(5-dodecoxypyrimidin-2-yl)benzoic acid.
What is the SMILES notation for 4-(5-dodecoxypyrimidin-2-yl)benzoic acid?
The canonical SMILES for 4-(5-dodecoxypyrimidin-2-yl)benzoic acid is CCCCCCCCCCCCOc1cnc(-c2ccc(C(=O)O)cc2)nc1.
What is the InChIKey of 4-(5-dodecoxypyrimidin-2-yl)benzoic acid?
The InChIKey is NEVPCDAZSLARMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-2-3-4-5-6-7-8-9-10-11-16-28-21-17-24-22(25-18-21)19-12-14-20(15-13-19)23(26)27/h12-15,17-18H,2-11,16H2,1H3,(H,26,27).
What are the key properties of 4-(5-dodecoxypyrimidin-2-yl)benzoic acid?
4-(5-dodecoxypyrimidin-2-yl)benzoic acid has a molecular weight of 384.52 g/mol, XLogP of 6.14, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-dodecoxypyrimidin-2-yl)benzoic acid is sourced from PubChem (CID 19895119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).