8-[2-(4-hydroxy-3-methylphenyl)pyrimidin-5-yl]octanoic acid

C19H24N2O3 — CID 176906330

IUPAC8-[2-(4-hydroxy-3-methylphenyl)pyrimidin-5-yl]octanoic acid
SMILESCc1cc(-c2ncc(CCCCCCCC(=O)O)cn2)ccc1O
InChIInChI=1S/C19H24N2O3/c1-14-11-16(9-10-17(14)22)19-20-12-15(13-21-19)7-5-3-2-4-6-8-18(23)24/h9-13,22H,2-8H2,1H3,(H,23,24)
InChIKeySPRJBXZIXLPRAR-UHFFFAOYSA-N
MW328.41 g/mol
LogP4.13
Rot. Bonds9

About 8-[2-(4-hydroxy-3-methylphenyl)pyrimidin-5-yl]octanoic acid

8-[2-(4-hydroxy-3-methylphenyl)pyrimidin-5-yl]octanoic acid (PubChem CID 176906330) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is 8-[2-(4-hydroxy-3-methylphenyl)pyrimidin-5-yl]octanoic acid.

Molecular Properties

Compound Name8-[2-(4-hydroxy-3-methylphenyl)pyrimidin-5-yl]octanoic acid
PubChem CID176906330
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name8-[2-(4-hydroxy-3-methylphenyl)pyrimidin-5-yl]octanoic acid
SMILESCc1cc(-c2ncc(CCCCCCCC(=O)O)cn2)ccc1O
InChIInChI=1S/C19H24N2O3/c1-14-11-16(9-10-17(14)22)19-20-12-15(13-21-19)7-5-3-2-4-6-8-18(23)24/h9-13,22H,2-8H2,1H3,(H,23,24)
InChIKeySPRJBXZIXLPRAR-UHFFFAOYSA-N
XLogP4.13
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl]butanoic acid
CID 70191963
7-[4-[2-(4-propylphenyl)pyrimidin-5-yl]phenyl]heptanoic acid
CID 70190328
2-fluoro-4-(5-octylpyrimidin-2-yl)phenol
CID 135689415
2-[4-(5-decylpyrimidin-2-yl)phenyl]acetic acid
CID 70283460
10-(4-methylphenyl)decanoic acid
CID 54262490
10-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]decanoic acid
CID 54551440
2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoic acid
CID 57180367
5-[3-[5-(4-methylcyclohexyl)oxypyrimidin-2-yl]phenyl]pentanoic acid
CID 157210001
4-[6-(3-carboxypropyl)-5-methyl-3-pyridinyl]butanoic acid
CID 70628772
9-(3,4,5-trihydroxyphenyl)nonanoic acid
CID 162392807
17-(3,4,5-trihydroxyphenyl)heptadecanoic acid
CID 162392819
8-(4-hydroxy-3-methoxyphenyl)octanoic acid
CID 25005890

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-hydroxy-3-methylphenyl)pyrimidin-5-yl]octanoic acid?
The IUPAC name of 8-[2-(4-hydroxy-3-methylphenyl)pyrimidin-5-yl]octanoic acid (CID 176906330) is 8-[2-(4-hydroxy-3-methylphenyl)pyrimidin-5-yl]octanoic acid.
What is the SMILES notation for 8-[2-(4-hydroxy-3-methylphenyl)pyrimidin-5-yl]octanoic acid?
The canonical SMILES for 8-[2-(4-hydroxy-3-methylphenyl)pyrimidin-5-yl]octanoic acid is Cc1cc(-c2ncc(CCCCCCCC(=O)O)cn2)ccc1O.
What is the InChIKey of 8-[2-(4-hydroxy-3-methylphenyl)pyrimidin-5-yl]octanoic acid?
The InChIKey is SPRJBXZIXLPRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-14-11-16(9-10-17(14)22)19-20-12-15(13-21-19)7-5-3-2-4-6-8-18(23)24/h9-13,22H,2-8H2,1H3,(H,23,24).
What are the key properties of 8-[2-(4-hydroxy-3-methylphenyl)pyrimidin-5-yl]octanoic acid?
8-[2-(4-hydroxy-3-methylphenyl)pyrimidin-5-yl]octanoic acid has a molecular weight of 328.41 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-hydroxy-3-methylphenyl)pyrimidin-5-yl]octanoic acid is sourced from PubChem (CID 176906330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).