7-[(1R,2R,3R)-2-[4-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybutyl]phenyl]-5-fluoro-3-hydroxycyclopentyl]hept-5-enoic acid

C31H40ClFO4S — CID 69473642

About 7-[(1R,2R,3R)-2-[4-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybutyl]phenyl]-5-fluoro-3-hydroxycyclopentyl]hept-5-enoic acid

7-[(1R,2R,3R)-2-[4-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybutyl]phenyl]-5-fluoro-3-hydroxycyclopentyl]hept-5-enoic acid (PubChem CID 69473642) has the molecular formula C31H40ClFO4S and a molecular weight of 563.18 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-2-[4-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybutyl]phenyl]-5-fluoro-3-hydroxycyclopentyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: 7-[(1R,2R,3R)-2-[4-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybutyl]phenyl]-5-fluoro-3-hydroxycyclopentyl]hept-5-enoic acid
• PubChem CID: 69473642
• Molecular Formula: C31H40ClFO4S
• Molecular Weight: 563.18 g/mol
• Exact Mass: 562.23
• IUPAC Name: 7-[(1R,2R,3R)-2-[4-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybutyl]phenyl]-5-fluoro-3-hydroxycyclopentyl]hept-5-enoic acid
• SMILES: O=C(O)CCCC=CC[C@H]1C(F)C[C@@H](O)[C@H]1c1ccc(CCCC(O)C2(Cc3ccc(Cl)s3)CCC2)cc1
• InChI: InChI=1S/C31H40ClFO4S/c32-28-16-15-23(38-28)20-31(17-6-18-31)27(35)9-5-7-21-11-13-22(14-12-21)30-24(25(33)19-26(30)34)8-3-1-2-4-10-29(36)37/h1,3,11-16,24-27,30,34-35H,2,4-10,17-20H2,(H,36,37)/t24-,25?,26+,27?,30-/m0/s1
• InChIKey: YUKJHLAMDAHSQT-FKNQGZIOSA-N
• XLogP: 7.50
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.18
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R)-2-[4-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybutyl]phenyl]-5-fluoro-3-hydroxycyclopentyl]hept-5-enoic acid?

The IUPAC name of 7-[(1R,2R,3R)-2-[4-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybutyl]phenyl]-5-fluoro-3-hydroxycyclopentyl]hept-5-enoic acid (CID 69473642) is 7-[(1R,2R,3R)-2-[4-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybutyl]phenyl]-5-fluoro-3-hydroxycyclopentyl]hept-5-enoic acid.

What is the SMILES notation for 7-[(1R,2R,3R)-2-[4-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybutyl]phenyl]-5-fluoro-3-hydroxycyclopentyl]hept-5-enoic acid?

The canonical SMILES for 7-[(1R,2R,3R)-2-[4-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybutyl]phenyl]-5-fluoro-3-hydroxycyclopentyl]hept-5-enoic acid is O=C(O)CCCC=CC[C@H]1C(F)C[C@@H](O)[C@H]1c1ccc(CCCC(O)C2(Cc3ccc(Cl)s3)CCC2)cc1.

What is the InChIKey of 7-[(1R,2R,3R)-2-[4-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybutyl]phenyl]-5-fluoro-3-hydroxycyclopentyl]hept-5-enoic acid?

The InChIKey is YUKJHLAMDAHSQT-FKNQGZIOSA-N. The full InChI is InChI=1S/C31H40ClFO4S/c32-28-16-15-23(38-28)20-31(17-6-18-31)27(35)9-5-7-21-11-13-22(14-12-21)30-24(25(33)19-26(30)34)8-3-1-2-4-10-29(36)37/h1,3,11-16,24-27,30,34-35H,2,4-10,17-20H2,(H,36,37)/t24-,25?,26+,27?,30-/m0/s1.

What are the key properties of 7-[(1R,2R,3R)-2-[4-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybutyl]phenyl]-5-fluoro-3-hydroxycyclopentyl]hept-5-enoic acid?

7-[(1R,2R,3R)-2-[4-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybutyl]phenyl]-5-fluoro-3-hydroxycyclopentyl]hept-5-enoic acid has a molecular weight of 563.18 g/mol, XLogP of 7.50, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,2R,3R)-2-[4-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybutyl]phenyl]-5-fluoro-3-hydroxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 69473642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).