formaldehyde;methyl (E)-7-[4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidin-5-yl]-3-hydroxyhept-6-enoate

C23H29FN2O4 — CID 143878996

About formaldehyde;methyl (E)-7-[4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidin-5-yl]-3-hydroxyhept-6-enoate

formaldehyde;methyl (E)-7-[4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidin-5-yl]-3-hydroxyhept-6-enoate (PubChem CID 143878996) has the molecular formula C23H29FN2O4 and a molecular weight of 416.49 g/mol. Its IUPAC name is formaldehyde;methyl (E)-7-[4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidin-5-yl]-3-hydroxyhept-6-enoate.

Molecular Properties

• Compound Name: formaldehyde;methyl (E)-7-[4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidin-5-yl]-3-hydroxyhept-6-enoate
• PubChem CID: 143878996
• Molecular Formula: C23H29FN2O4
• Molecular Weight: 416.49 g/mol
• Exact Mass: 416.21
• IUPAC Name: formaldehyde;methyl (E)-7-[4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidin-5-yl]-3-hydroxyhept-6-enoate
• SMILES: C=O.COC(=O)CC(O)CC/C=C/c1c(-c2ccc(F)cc2)nc(C)nc1C(C)C
• InChI: InChI=1S/C22H27FN2O3.CH2O/c1-14(2)21-19(8-6-5-7-18(26)13-20(27)28-4)22(25-15(3)24-21)16-9-11-17(23)12-10-16;1-2/h6,8-12,14,18,26H,5,7,13H2,1-4H3;1H2/b8-6+
• InChIKey: CXTFOBUBVHEUOZ-WVLIHFOGSA-N
• XLogP: 4.25
• TPSA: 89.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.49
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of formaldehyde;methyl (E)-7-[4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidin-5-yl]-3-hydroxyhept-6-enoate?

The IUPAC name of formaldehyde;methyl (E)-7-[4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidin-5-yl]-3-hydroxyhept-6-enoate (CID 143878996) is formaldehyde;methyl (E)-7-[4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidin-5-yl]-3-hydroxyhept-6-enoate.

What is the SMILES notation for formaldehyde;methyl (E)-7-[4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidin-5-yl]-3-hydroxyhept-6-enoate?

The canonical SMILES for formaldehyde;methyl (E)-7-[4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidin-5-yl]-3-hydroxyhept-6-enoate is C=O.COC(=O)CC(O)CC/C=C/c1c(-c2ccc(F)cc2)nc(C)nc1C(C)C.

What is the InChIKey of formaldehyde;methyl (E)-7-[4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidin-5-yl]-3-hydroxyhept-6-enoate?

The InChIKey is CXTFOBUBVHEUOZ-WVLIHFOGSA-N. The full InChI is InChI=1S/C22H27FN2O3.CH2O/c1-14(2)21-19(8-6-5-7-18(26)13-20(27)28-4)22(25-15(3)24-21)16-9-11-17(23)12-10-16;1-2/h6,8-12,14,18,26H,5,7,13H2,1-4H3;1H2/b8-6+;.

What are the key properties of formaldehyde;methyl (E)-7-[4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidin-5-yl]-3-hydroxyhept-6-enoate?

formaldehyde;methyl (E)-7-[4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidin-5-yl]-3-hydroxyhept-6-enoate has a molecular weight of 416.49 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for formaldehyde;methyl (E)-7-[4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidin-5-yl]-3-hydroxyhept-6-enoate is sourced from PubChem (CID 143878996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).