(E,3R,5S)-7-[6-(4-fluorophenyl)-2-oxo-1-phenylmethoxy-4-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid

C27H29FN2O6 — CID 11956383

About (E,3R,5S)-7-[6-(4-fluorophenyl)-2-oxo-1-phenylmethoxy-4-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid

(E,3R,5S)-7-[6-(4-fluorophenyl)-2-oxo-1-phenylmethoxy-4-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 11956383) has the molecular formula C27H29FN2O6 and a molecular weight of 496.54 g/mol. Its IUPAC name is (E,3R,5S)-7-[6-(4-fluorophenyl)-2-oxo-1-phenylmethoxy-4-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

• Compound Name: (E,3R,5S)-7-[6-(4-fluorophenyl)-2-oxo-1-phenylmethoxy-4-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
• PubChem CID: 11956383
• Molecular Formula: C27H29FN2O6
• Molecular Weight: 496.54 g/mol
• Exact Mass: 496.20
• IUPAC Name: (E,3R,5S)-7-[6-(4-fluorophenyl)-2-oxo-1-phenylmethoxy-4-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
• SMILES: CC(C)c1nc(=O)n(OCc2ccccc2)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
• InChI: InChI=1S/C27H29FN2O6/c1-17(2)25-23(13-12-21(31)14-22(32)15-24(33)34)26(19-8-10-20(28)11-9-19)30(27(35)29-25)36-16-18-6-4-3-5-7-18/h3-13,17,21-22,31-32H,14-16H2,1-2H3,(H,33,34)/b13-12+/t21-,22-/m1/s1
• InChIKey: WSQFXFWTMIKTIQ-ITWZMISCSA-N
• XLogP: 3.40
• TPSA: 121.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.54
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-[6-(4-fluorophenyl)-2-oxo-1-phenylmethoxy-4-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?

The IUPAC name of (E,3R,5S)-7-[6-(4-fluorophenyl)-2-oxo-1-phenylmethoxy-4-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid (CID 11956383) is (E,3R,5S)-7-[6-(4-fluorophenyl)-2-oxo-1-phenylmethoxy-4-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid.

What is the SMILES notation for (E,3R,5S)-7-[6-(4-fluorophenyl)-2-oxo-1-phenylmethoxy-4-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?

The canonical SMILES for (E,3R,5S)-7-[6-(4-fluorophenyl)-2-oxo-1-phenylmethoxy-4-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)c1nc(=O)n(OCc2ccccc2)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O.

What is the InChIKey of (E,3R,5S)-7-[6-(4-fluorophenyl)-2-oxo-1-phenylmethoxy-4-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?

The InChIKey is WSQFXFWTMIKTIQ-ITWZMISCSA-N. The full InChI is InChI=1S/C27H29FN2O6/c1-17(2)25-23(13-12-21(31)14-22(32)15-24(33)34)26(19-8-10-20(28)11-9-19)30(27(35)29-25)36-16-18-6-4-3-5-7-18/h3-13,17,21-22,31-32H,14-16H2,1-2H3,(H,33,34)/b13-12+/t21-,22-/m1/s1.

What are the key properties of (E,3R,5S)-7-[6-(4-fluorophenyl)-2-oxo-1-phenylmethoxy-4-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?

(E,3R,5S)-7-[6-(4-fluorophenyl)-2-oxo-1-phenylmethoxy-4-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 496.54 g/mol, XLogP of 3.40, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3R,5S)-7-[6-(4-fluorophenyl)-2-oxo-1-phenylmethoxy-4-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 11956383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).