(E)-7-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-4-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoic acid

C29H32FNO6 — CID 22404283

About (E)-7-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-4-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoic acid

(E)-7-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-4-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 22404283) has the molecular formula C29H32FNO6 and a molecular weight of 509.57 g/mol. Its IUPAC name is (E)-7-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-4-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

• Compound Name: (E)-7-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-4-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoic acid
• PubChem CID: 22404283
• Molecular Formula: C29H32FNO6
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.22
• IUPAC Name: (E)-7-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-4-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoic acid
• SMILES: COc1cc(C(C)C)c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c1OCc1ccncc1
• InChI: InChI=1S/C29H32FNO6/c1-18(2)25-16-26(36-3)29(37-17-19-10-12-31-13-11-19)28(20-4-6-21(30)7-5-20)24(25)9-8-22(32)14-23(33)15-27(34)35/h4-13,16,18,22-23,32-33H,14-15,17H2,1-3H3,(H,34,35)/b9-8+
• InChIKey: KDZAJBAPQPSMRM-CMDGGOBGSA-N
• XLogP: 5.20
• TPSA: 109.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (E)-7-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-4-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoic acid?

The IUPAC name of (E)-7-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-4-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoic acid (CID 22404283) is (E)-7-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-4-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoic acid.

What is the SMILES notation for (E)-7-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-4-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoic acid?

The canonical SMILES for (E)-7-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-4-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoic acid is COc1cc(C(C)C)c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c1OCc1ccncc1.

What is the InChIKey of (E)-7-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-4-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoic acid?

The InChIKey is KDZAJBAPQPSMRM-CMDGGOBGSA-N. The full InChI is InChI=1S/C29H32FNO6/c1-18(2)25-16-26(36-3)29(37-17-19-10-12-31-13-11-19)28(20-4-6-21(30)7-5-20)24(25)9-8-22(32)14-23(33)15-27(34)35/h4-13,16,18,22-23,32-33H,14-15,17H2,1-3H3,(H,34,35)/b9-8+.

What are the key properties of (E)-7-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-4-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoic acid?

(E)-7-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-4-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 509.57 g/mol, XLogP of 5.20, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-7-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-4-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 22404283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).