butan-2-yl (E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate

C29H32FNO4 — CID 10184138

About butan-2-yl (E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate

butan-2-yl (E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 10184138) has the molecular formula C29H32FNO4 and a molecular weight of 477.58 g/mol. Its IUPAC name is butan-2-yl (E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

• Compound Name: butan-2-yl (E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
• PubChem CID: 10184138
• Molecular Formula: C29H32FNO4
• Molecular Weight: 477.58 g/mol
• Exact Mass: 477.23
• IUPAC Name: butan-2-yl (E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
• SMILES: CCC(C)OC(=O)CC(O)CC(O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
• InChI: InChI=1S/C29H32FNO4/c1-3-18(2)35-27(34)17-23(33)16-22(32)14-15-25-28(19-10-12-21(30)13-11-19)24-6-4-5-7-26(24)31-29(25)20-8-9-20/h4-7,10-15,18,20,22-23,32-33H,3,8-9,16-17H2,1-2H3/b15-14+
• InChIKey: PPHSCCFBYGHWJK-CCEZHUSRSA-N
• XLogP: 5.78
• TPSA: 79.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.58
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of butan-2-yl (E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate?

The IUPAC name of butan-2-yl (E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate (CID 10184138) is butan-2-yl (E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate.

What is the SMILES notation for butan-2-yl (E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate?

The canonical SMILES for butan-2-yl (E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate is CCC(C)OC(=O)CC(O)CC(O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.

What is the InChIKey of butan-2-yl (E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate?

The InChIKey is PPHSCCFBYGHWJK-CCEZHUSRSA-N. The full InChI is InChI=1S/C29H32FNO4/c1-3-18(2)35-27(34)17-23(33)16-22(32)14-15-25-28(19-10-12-21(30)13-11-19)24-6-4-5-7-26(24)31-29(25)20-8-9-20/h4-7,10-15,18,20,22-23,32-33H,3,8-9,16-17H2,1-2H3/b15-14+.

What are the key properties of butan-2-yl (E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate?

butan-2-yl (E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 477.58 g/mol, XLogP of 5.78, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-yl (E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 10184138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).