2-[4-[5-(4-butylphenyl)pyrimidin-2-yl]phenoxy]propanoic acid

C23H24N2O3 — CID 57020190

IUPAC2-[4-[5-(4-butylphenyl)pyrimidin-2-yl]phenoxy]propanoic acid
SMILESCCCCc1ccc(-c2cnc(-c3ccc(OC(C)C(=O)O)cc3)nc2)cc1
InChIInChI=1S/C23H24N2O3/c1-3-4-5-17-6-8-18(9-7-17)20-14-24-22(25-15-20)19-10-12-21(13-11-19)28-16(2)23(26)27/h6-16H,3-5H2,1-2H3,(H,26,27)
InChIKeyJJLPKVHGDHOLFU-UHFFFAOYSA-N
MW376.46 g/mol
LogP5.01
Rot. Bonds8

About 2-[4-[5-(4-butylphenyl)pyrimidin-2-yl]phenoxy]propanoic acid

2-[4-[5-(4-butylphenyl)pyrimidin-2-yl]phenoxy]propanoic acid (PubChem CID 57020190) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-[4-[5-(4-butylphenyl)pyrimidin-2-yl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[5-(4-butylphenyl)pyrimidin-2-yl]phenoxy]propanoic acid
PubChem CID57020190
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name2-[4-[5-(4-butylphenyl)pyrimidin-2-yl]phenoxy]propanoic acid
SMILESCCCCc1ccc(-c2cnc(-c3ccc(OC(C)C(=O)O)cc3)nc2)cc1
InChIInChI=1S/C23H24N2O3/c1-3-4-5-17-6-8-18(9-7-17)20-14-24-22(25-15-20)19-10-12-21(13-11-19)28-16(2)23(26)27/h6-16H,3-5H2,1-2H3,(H,26,27)
InChIKeyJJLPKVHGDHOLFU-UHFFFAOYSA-N
XLogP5.01
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.46
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propanoate
CID 19901425
butyl 2-[4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenoxy]propanoate
CID 19901434
methyl 2-[4-[5-(4-dodecylphenyl)pyrimidin-2-yl]phenoxy]propanoate
CID 19901396
methyl 2-[4-[5-(4-undecylphenyl)pyrimidin-2-yl]phenoxy]propanoate
CID 19901429
butyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate
CID 19901415
hexyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate
CID 19901437
2-(4-octylphenoxy)propanoic acid
CID 158773320
[4-[2-(4-butylphenyl)pyrimidin-5-yl]phenyl] 4-methylhexanoate
CID 19866302
[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate
CID 19866194
[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylhexanoate
CID 19866276
2-[4-(2-fluoropropoxy)phenyl]-5-(4-pentylphenyl)pyrimidine
CID 54035190
1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate
CID 19866159

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(4-butylphenyl)pyrimidin-2-yl]phenoxy]propanoic acid?
The IUPAC name of 2-[4-[5-(4-butylphenyl)pyrimidin-2-yl]phenoxy]propanoic acid (CID 57020190) is 2-[4-[5-(4-butylphenyl)pyrimidin-2-yl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[5-(4-butylphenyl)pyrimidin-2-yl]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-[5-(4-butylphenyl)pyrimidin-2-yl]phenoxy]propanoic acid is CCCCc1ccc(-c2cnc(-c3ccc(OC(C)C(=O)O)cc3)nc2)cc1.
What is the InChIKey of 2-[4-[5-(4-butylphenyl)pyrimidin-2-yl]phenoxy]propanoic acid?
The InChIKey is JJLPKVHGDHOLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-3-4-5-17-6-8-18(9-7-17)20-14-24-22(25-15-20)19-10-12-21(13-11-19)28-16(2)23(26)27/h6-16H,3-5H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-[5-(4-butylphenyl)pyrimidin-2-yl]phenoxy]propanoic acid?
2-[4-[5-(4-butylphenyl)pyrimidin-2-yl]phenoxy]propanoic acid has a molecular weight of 376.46 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(4-butylphenyl)pyrimidin-2-yl]phenoxy]propanoic acid is sourced from PubChem (CID 57020190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).