but-1-ene;7-[5-(4-fluorophenyl)-3-(phenylcarbamoyl)-2-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;prop-1-ene

C34H45FN2O5 — CID 143190374

About but-1-ene;7-[5-(4-fluorophenyl)-3-(phenylcarbamoyl)-2-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;prop-1-ene

but-1-ene;7-[5-(4-fluorophenyl)-3-(phenylcarbamoyl)-2-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;prop-1-ene (PubChem CID 143190374) has the molecular formula C34H45FN2O5 and a molecular weight of 580.74 g/mol. Its IUPAC name is but-1-ene;7-[5-(4-fluorophenyl)-3-(phenylcarbamoyl)-2-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;prop-1-ene.

Molecular Properties

• Compound Name: but-1-ene;7-[5-(4-fluorophenyl)-3-(phenylcarbamoyl)-2-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;prop-1-ene
• PubChem CID: 143190374
• Molecular Formula: C34H45FN2O5
• Molecular Weight: 580.74 g/mol
• Exact Mass: 580.33
• IUPAC Name: but-1-ene;7-[5-(4-fluorophenyl)-3-(phenylcarbamoyl)-2-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;prop-1-ene
• SMILES: C=CC.C=CCC.CC(C)c1c(C(=O)Nc2ccccc2)cc(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O
• InChI: InChI=1S/C27H31FN2O5.C4H8.C3H6/c1-17(2)26-23(27(35)29-20-6-4-3-5-7-20)16-24(18-8-10-19(28)11-9-18)30(26)13-12-21(31)14-22(32)15-25(33)34;1-3-4-2;1-3-2/h3-11,16-17,21-22,31-32H,12-15H2,1-2H3,(H,29,35)(H,33,34);3H,1,4H2,2H3;3H,1H2,2H3
• InChIKey: KFSKHXXWAVHHDM-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 111.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.74
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of but-1-ene;7-[5-(4-fluorophenyl)-3-(phenylcarbamoyl)-2-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;prop-1-ene?

The IUPAC name of but-1-ene;7-[5-(4-fluorophenyl)-3-(phenylcarbamoyl)-2-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;prop-1-ene (CID 143190374) is but-1-ene;7-[5-(4-fluorophenyl)-3-(phenylcarbamoyl)-2-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;prop-1-ene.

What is the SMILES notation for but-1-ene;7-[5-(4-fluorophenyl)-3-(phenylcarbamoyl)-2-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;prop-1-ene?

The canonical SMILES for but-1-ene;7-[5-(4-fluorophenyl)-3-(phenylcarbamoyl)-2-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;prop-1-ene is C=CC.C=CCC.CC(C)c1c(C(=O)Nc2ccccc2)cc(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O.

What is the InChIKey of but-1-ene;7-[5-(4-fluorophenyl)-3-(phenylcarbamoyl)-2-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;prop-1-ene?

The InChIKey is KFSKHXXWAVHHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O5.C4H8.C3H6/c1-17(2)26-23(27(35)29-20-6-4-3-5-7-20)16-24(18-8-10-19(28)11-9-18)30(26)13-12-21(31)14-22(32)15-25(33)34;1-3-4-2;1-3-2/h3-11,16-17,21-22,31-32H,12-15H2,1-2H3,(H,29,35)(H,33,34);3H,1,4H2,2H3;3H,1H2,2H3.

What are the key properties of but-1-ene;7-[5-(4-fluorophenyl)-3-(phenylcarbamoyl)-2-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;prop-1-ene?

but-1-ene;7-[5-(4-fluorophenyl)-3-(phenylcarbamoyl)-2-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;prop-1-ene has a molecular weight of 580.74 g/mol, XLogP of 7.42, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for but-1-ene;7-[5-(4-fluorophenyl)-3-(phenylcarbamoyl)-2-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;prop-1-ene is sourced from PubChem (CID 143190374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).