2-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxyethyl (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate

C43H43ClFNO8 — CID 142499987

About 2-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxyethyl (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate

2-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxyethyl (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 142499987) has the molecular formula C43H43ClFNO8 and a molecular weight of 756.27 g/mol. Its IUPAC name is 2-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxyethyl (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

• Compound Name: 2-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxyethyl (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
• PubChem CID: 142499987
• Molecular Formula: C43H43ClFNO8
• Molecular Weight: 756.27 g/mol
• Exact Mass: 755.27
• IUPAC Name: 2-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxyethyl (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
• SMILES: CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)OCCOC(=O)C(C)(C)Oc2ccc(C(=O)c3ccc(Cl)cc3)cc2)c(-c2ccc(F)cc2)c2ccccc21
• InChI: InChI=1S/C43H43ClFNO8/c1-27(2)46-37-8-6-5-7-36(37)40(28-11-17-32(45)18-12-28)38(46)22-19-33(47)25-34(48)26-39(49)52-23-24-53-42(51)43(3,4)54-35-20-13-30(14-21-35)41(50)29-9-15-31(44)16-10-29/h5-22,27,33-34,47-48H,23-26H2,1-4H3/b22-19+/t33-,34-/m1/s1
• InChIKey: NVYGMPMFWMNETQ-UNBBDLDKSA-N
• XLogP: 8.37
• TPSA: 124.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.27
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxyethyl (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate?

The IUPAC name of 2-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxyethyl (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate (CID 142499987) is 2-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxyethyl (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate.

What is the SMILES notation for 2-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxyethyl (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate?

The canonical SMILES for 2-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxyethyl (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate is CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)OCCOC(=O)C(C)(C)Oc2ccc(C(=O)c3ccc(Cl)cc3)cc2)c(-c2ccc(F)cc2)c2ccccc21.

What is the InChIKey of 2-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxyethyl (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate?

The InChIKey is NVYGMPMFWMNETQ-UNBBDLDKSA-N. The full InChI is InChI=1S/C43H43ClFNO8/c1-27(2)46-37-8-6-5-7-36(37)40(28-11-17-32(45)18-12-28)38(46)22-19-33(47)25-34(48)26-39(49)52-23-24-53-42(51)43(3,4)54-35-20-13-30(14-21-35)41(50)29-9-15-31(44)16-10-29/h5-22,27,33-34,47-48H,23-26H2,1-4H3/b22-19+/t33-,34-/m1/s1.

What are the key properties of 2-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxyethyl (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate?

2-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxyethyl (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 756.27 g/mol, XLogP of 8.37, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxyethyl (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 142499987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).