methyl (E)-7-[3-(3-chlorophenyl)-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate

C27H29ClFNO4 — CID 14968172

About methyl (E)-7-[3-(3-chlorophenyl)-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate

methyl (E)-7-[3-(3-chlorophenyl)-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 14968172) has the molecular formula C27H29ClFNO4 and a molecular weight of 485.98 g/mol. Its IUPAC name is methyl (E)-7-[3-(3-chlorophenyl)-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

• Compound Name: methyl (E)-7-[3-(3-chlorophenyl)-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate
• PubChem CID: 14968172
• Molecular Formula: C27H29ClFNO4
• Molecular Weight: 485.98 g/mol
• Exact Mass: 485.18
• IUPAC Name: methyl (E)-7-[3-(3-chlorophenyl)-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate
• SMILES: COC(=O)CC(O)CC(O)/C=C/n1c(C(C)C)cc(-c2cccc(Cl)c2)c1-c1ccc(F)cc1
• InChI: InChI=1S/C27H29ClFNO4/c1-17(2)25-16-24(19-5-4-6-20(28)13-19)27(18-7-9-21(29)10-8-18)30(25)12-11-22(31)14-23(32)15-26(33)34-3/h4-13,16-17,22-23,31-32H,14-15H2,1-3H3/b12-11+
• InChIKey: XJJSLIQTCQSYFK-VAWYXSNFSA-N
• XLogP: 5.88
• TPSA: 71.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.98
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-[3-(3-chlorophenyl)-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate?

The IUPAC name of methyl (E)-7-[3-(3-chlorophenyl)-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate (CID 14968172) is methyl (E)-7-[3-(3-chlorophenyl)-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate.

What is the SMILES notation for methyl (E)-7-[3-(3-chlorophenyl)-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate?

The canonical SMILES for methyl (E)-7-[3-(3-chlorophenyl)-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate is COC(=O)CC(O)CC(O)/C=C/n1c(C(C)C)cc(-c2cccc(Cl)c2)c1-c1ccc(F)cc1.

What is the InChIKey of methyl (E)-7-[3-(3-chlorophenyl)-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate?

The InChIKey is XJJSLIQTCQSYFK-VAWYXSNFSA-N. The full InChI is InChI=1S/C27H29ClFNO4/c1-17(2)25-16-24(19-5-4-6-20(28)13-19)27(18-7-9-21(29)10-8-18)30(25)12-11-22(31)14-23(32)15-26(33)34-3/h4-13,16-17,22-23,31-32H,14-15H2,1-3H3/b12-11+.

What are the key properties of methyl (E)-7-[3-(3-chlorophenyl)-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate?

methyl (E)-7-[3-(3-chlorophenyl)-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 485.98 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-7-[3-(3-chlorophenyl)-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 14968172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).