7-[4-[2-(4-propylphenyl)pyrimidin-5-yl]phenyl]heptanoic acid

C26H30N2O2 — CID 70190328

IUPAC7-[4-[2-(4-propylphenyl)pyrimidin-5-yl]phenyl]heptanoic acid
SMILESCCCc1ccc(-c2ncc(-c3ccc(CCCCCCC(=O)O)cc3)cn2)cc1
InChIInChI=1S/C26H30N2O2/c1-2-7-20-12-16-23(17-13-20)26-27-18-24(19-28-26)22-14-10-21(11-15-22)8-5-3-4-6-9-25(29)30/h10-19H,2-9H2,1H3,(H,29,30)
InChIKeyKSSPNJWEVGYTML-UHFFFAOYSA-N
MW402.54 g/mol
LogP6.34
Rot. Bonds11

About 7-[4-[2-(4-propylphenyl)pyrimidin-5-yl]phenyl]heptanoic acid

7-[4-[2-(4-propylphenyl)pyrimidin-5-yl]phenyl]heptanoic acid (PubChem CID 70190328) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 7-[4-[2-(4-propylphenyl)pyrimidin-5-yl]phenyl]heptanoic acid.

Molecular Properties

Compound Name7-[4-[2-(4-propylphenyl)pyrimidin-5-yl]phenyl]heptanoic acid
PubChem CID70190328
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Name7-[4-[2-(4-propylphenyl)pyrimidin-5-yl]phenyl]heptanoic acid
SMILESCCCc1ccc(-c2ncc(-c3ccc(CCCCCCC(=O)O)cc3)cn2)cc1
InChIInChI=1S/C26H30N2O2/c1-2-7-20-12-16-23(17-13-20)26-27-18-24(19-28-26)22-14-10-21(11-15-22)8-5-3-4-6-9-25(29)30/h10-19H,2-9H2,1H3,(H,29,30)
InChIKeyKSSPNJWEVGYTML-UHFFFAOYSA-N
XLogP6.34
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 56.34
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

4-[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl]butanoic acid
CID 70191963
10-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]decanoic acid
CID 54551440
4-[5-(4-decylphenyl)pyrimidin-2-yl]benzenethiol
CID 154261504
2-(4-hexylphenyl)pyrimidine-5-carboxylic acid
CID 21388858
4-[5-(4-decylphenyl)pyrimidin-2-yl]phenol
CID 135584460
2-(4-pentylphenyl)-5-phenylpyrimidine
CID 71339223
2-[4-(5-decylpyrimidin-2-yl)phenyl]acetic acid
CID 70283460
3-[4-(4-heptylphenyl)phenyl]propanoic acid
CID 21182264
2-[4-(4-butylphenyl)phenyl]-5-propylpyrimidine
CID 20625407
2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine
CID 14178029
2-(4-fluorophenyl)-5-(4-hexylphenyl)pyrimidine
CID 22089512
[2-(4-dodecylphenyl)pyrimidin-5-yl] decanoate
CID 23055873

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-(4-propylphenyl)pyrimidin-5-yl]phenyl]heptanoic acid?
The IUPAC name of 7-[4-[2-(4-propylphenyl)pyrimidin-5-yl]phenyl]heptanoic acid (CID 70190328) is 7-[4-[2-(4-propylphenyl)pyrimidin-5-yl]phenyl]heptanoic acid.
What is the SMILES notation for 7-[4-[2-(4-propylphenyl)pyrimidin-5-yl]phenyl]heptanoic acid?
The canonical SMILES for 7-[4-[2-(4-propylphenyl)pyrimidin-5-yl]phenyl]heptanoic acid is CCCc1ccc(-c2ncc(-c3ccc(CCCCCCC(=O)O)cc3)cn2)cc1.
What is the InChIKey of 7-[4-[2-(4-propylphenyl)pyrimidin-5-yl]phenyl]heptanoic acid?
The InChIKey is KSSPNJWEVGYTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2/c1-2-7-20-12-16-23(17-13-20)26-27-18-24(19-28-26)22-14-10-21(11-15-22)8-5-3-4-6-9-25(29)30/h10-19H,2-9H2,1H3,(H,29,30).
What are the key properties of 7-[4-[2-(4-propylphenyl)pyrimidin-5-yl]phenyl]heptanoic acid?
7-[4-[2-(4-propylphenyl)pyrimidin-5-yl]phenyl]heptanoic acid has a molecular weight of 402.54 g/mol, XLogP of 6.34, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-(4-propylphenyl)pyrimidin-5-yl]phenyl]heptanoic acid is sourced from PubChem (CID 70190328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).