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

C30H34FNO5 — CID 15232820

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

ethyl (E)-7-[2-(4-fluorophenyl)-6-propan-2-yl-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoate (PubChem CID 15232820) has the molecular formula C30H34FNO5 and a molecular weight of 507.60 g/mol. Its IUPAC name is ethyl (E)-7-[2-(4-fluorophenyl)-6-propan-2-yl-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

• Compound Name: ethyl (E)-7-[2-(4-fluorophenyl)-6-propan-2-yl-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoate
• PubChem CID: 15232820
• Molecular Formula: C30H34FNO5
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.24
• IUPAC Name: ethyl (E)-7-[2-(4-fluorophenyl)-6-propan-2-yl-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoate
• SMILES: CCOC(=O)CC(O)CC(O)/C=C/c1c(-c2ccc(F)cc2)cc(OCc2cccnc2)cc1C(C)C
• InChI: InChI=1S/C30H34FNO5/c1-4-36-30(35)15-25(34)14-24(33)11-12-27-28(20(2)3)16-26(37-19-21-6-5-13-32-18-21)17-29(27)22-7-9-23(31)10-8-22/h5-13,16-18,20,24-25,33-34H,4,14-15,19H2,1-3H3/b12-11+
• InChIKey: IXQSXVXCWDWZOA-VAWYXSNFSA-N
• XLogP: 5.67
• TPSA: 88.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (E)-7-[2-(4-fluorophenyl)-6-propan-2-yl-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoate (CID 15232820) is ethyl (E)-7-[2-(4-fluorophenyl)-6-propan-2-yl-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoate.

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

The canonical SMILES for ethyl (E)-7-[2-(4-fluorophenyl)-6-propan-2-yl-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoate is CCOC(=O)CC(O)CC(O)/C=C/c1c(-c2ccc(F)cc2)cc(OCc2cccnc2)cc1C(C)C.

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

The InChIKey is IXQSXVXCWDWZOA-VAWYXSNFSA-N. The full InChI is InChI=1S/C30H34FNO5/c1-4-36-30(35)15-25(34)14-24(33)11-12-27-28(20(2)3)16-26(37-19-21-6-5-13-32-18-21)17-29(27)22-7-9-23(31)10-8-22/h5-13,16-18,20,24-25,33-34H,4,14-15,19H2,1-3H3/b12-11+.

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

ethyl (E)-7-[2-(4-fluorophenyl)-6-propan-2-yl-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 507.60 g/mol, XLogP of 5.67, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-7-[2-(4-fluorophenyl)-6-propan-2-yl-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 15232820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).