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

C35H37FN2O5 — CID 152872951

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

(2R)-4-(2-fluoro-4-methoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid (PubChem CID 152872951) has the molecular formula C35H37FN2O5 and a molecular weight of 584.69 g/mol. Its IUPAC name is (2R)-4-(2-fluoro-4-methoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2R)-4-(2-fluoro-4-methoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid
• PubChem CID: 152872951
• Molecular Formula: C35H37FN2O5
• Molecular Weight: 584.69 g/mol
• Exact Mass: 584.27
• IUPAC Name: (2R)-4-(2-fluoro-4-methoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(CC(=O)c4ccc(OC)cc4F)C(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C35H37FN2O5/c1-3-4-5-6-7-18-43-29-14-12-25(13-15-29)28-22-37-34(38-23-28)26-10-8-24(9-11-26)19-27(35(40)41)20-33(39)31-17-16-30(42-2)21-32(31)36/h8-17,21-23,27H,3-7,18-20H2,1-2H3,(H,40,41)
• InChIKey: TZTJINADVQFRDB-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 98.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.69
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2-fluoro-4-methoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid?

The IUPAC name of (2R)-4-(2-fluoro-4-methoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid (CID 152872951) is (2R)-4-(2-fluoro-4-methoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid.

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

The canonical SMILES for (2R)-4-(2-fluoro-4-methoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(CC(=O)c4ccc(OC)cc4F)C(=O)O)cc3)nc2)cc1.

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

The InChIKey is TZTJINADVQFRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN2O5/c1-3-4-5-6-7-18-43-29-14-12-25(13-15-29)28-22-37-34(38-23-28)26-10-8-24(9-11-26)19-27(35(40)41)20-33(39)31-17-16-30(42-2)21-32(31)36/h8-17,21-23,27H,3-7,18-20H2,1-2H3,(H,40,41).

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

(2R)-4-(2-fluoro-4-methoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid has a molecular weight of 584.69 g/mol, XLogP of 7.82, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-(2-fluoro-4-methoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid is sourced from PubChem (CID 152872951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).