(2R)-4-(4-chlorophenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid

C34H35ClN2O4 — CID 148861386

About (2R)-4-(4-chlorophenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid

(2R)-4-(4-chlorophenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid (PubChem CID 148861386) has the molecular formula C34H35ClN2O4 and a molecular weight of 571.12 g/mol. Its IUPAC name is (2R)-4-(4-chlorophenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2R)-4-(4-chlorophenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid
• PubChem CID: 148861386
• Molecular Formula: C34H35ClN2O4
• Molecular Weight: 571.12 g/mol
• Exact Mass: 570.23
• IUPAC Name: (2R)-4-(4-chlorophenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(Cl)cc4)C(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C34H35ClN2O4/c1-2-3-4-5-6-19-41-31-17-13-25(14-18-31)29-22-36-33(37-23-29)27-9-7-24(8-10-27)20-28(34(39)40)21-32(38)26-11-15-30(35)16-12-26/h7-18,22-23,28H,2-6,19-21H2,1H3,(H,39,40)/t28-/m1/s1
• InChIKey: OZJZRCHAVHSGAM-MUUNZHRXSA-N
• XLogP: 8.33
• TPSA: 89.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.12
LogP ≤ 5	8.33
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)-4-(4-chlorophenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid?

The IUPAC name of (2R)-4-(4-chlorophenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid (CID 148861386) is (2R)-4-(4-chlorophenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid.

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

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

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

The InChIKey is OZJZRCHAVHSGAM-MUUNZHRXSA-N. The full InChI is InChI=1S/C34H35ClN2O4/c1-2-3-4-5-6-19-41-31-17-13-25(14-18-31)29-22-36-33(37-23-29)27-9-7-24(8-10-27)20-28(34(39)40)21-32(38)26-11-15-30(35)16-12-26/h7-18,22-23,28H,2-6,19-21H2,1H3,(H,39,40)/t28-/m1/s1.

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

(2R)-4-(4-chlorophenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid has a molecular weight of 571.12 g/mol, XLogP of 8.33, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-(4-chlorophenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid is sourced from PubChem (CID 148861386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).