(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-phenylphenyl)butanoic acid

C40H40N2O4 — CID 149478606

About (2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-phenylphenyl)butanoic acid

(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-phenylphenyl)butanoic acid (PubChem CID 149478606) has the molecular formula C40H40N2O4 and a molecular weight of 612.77 g/mol. Its IUPAC name is (2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-phenylphenyl)butanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-phenylphenyl)butanoic acid
• PubChem CID: 149478606
• Molecular Formula: C40H40N2O4
• Molecular Weight: 612.77 g/mol
• Exact Mass: 612.30
• IUPAC Name: (2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-phenylphenyl)butanoic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(-c5ccccc5)cc4)C(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C40H40N2O4/c1-2-3-4-5-9-24-46-37-22-20-32(21-23-37)36-27-41-39(42-28-36)34-14-12-29(13-15-34)25-35(40(44)45)26-38(43)33-18-16-31(17-19-33)30-10-7-6-8-11-30/h6-8,10-23,27-28,35H,2-5,9,24-26H2,1H3,(H,44,45)/t35-/m1/s1
• InChIKey: ZCUIIDXPKZDEHN-PGUFJCEWSA-N
• XLogP: 9.34
• TPSA: 89.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.77
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-phenylphenyl)butanoic acid?

The IUPAC name of (2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-phenylphenyl)butanoic acid (CID 149478606) is (2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-phenylphenyl)butanoic acid.

What is the SMILES notation for (2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-phenylphenyl)butanoic acid?

The canonical SMILES for (2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-phenylphenyl)butanoic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(-c5ccccc5)cc4)C(=O)O)cc3)nc2)cc1.

What is the InChIKey of (2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-phenylphenyl)butanoic acid?

The InChIKey is ZCUIIDXPKZDEHN-PGUFJCEWSA-N. The full InChI is InChI=1S/C40H40N2O4/c1-2-3-4-5-9-24-46-37-22-20-32(21-23-37)36-27-41-39(42-28-36)34-14-12-29(13-15-34)25-35(40(44)45)26-38(43)33-18-16-31(17-19-33)30-10-7-6-8-11-30/h6-8,10-23,27-28,35H,2-5,9,24-26H2,1H3,(H,44,45)/t35-/m1/s1.

What are the key properties of (2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-phenylphenyl)butanoic acid?

(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-phenylphenyl)butanoic acid has a molecular weight of 612.77 g/mol, XLogP of 9.34, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-phenylphenyl)butanoic acid is sourced from PubChem (CID 149478606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).