(4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,5,5,5-pentafluoro-3-hydroxy-3-(1,1,2,2,2-pentafluoroethyl)pent-1-enyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid

C31H34F10O5 — CID 90807549

IUPAC(4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,5,5,5-pentafluoro-3-hydroxy-3-(1,1,2,2,2-pentafluoroethyl)pent-1-enyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid
SMILESCCC(CC)(c1ccc(C=CC(O)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)c(C)c1)c1ccc(OC[C@@H](O)CCC(=O)O)c(C)c1
InChIInChI=1S/C31H34F10O5/c1-5-26(6-2,22-9-11-24(19(4)16-22)46-17-23(42)10-12-25(43)44)21-8-7-20(18(3)15-21)13-14-27(45,28(32,33)30(36,37)38)29(34,35)31(39,40)41/h7-9,11,13-16,23,42,45H,5-6,10,12,17H2,1-4H3,(H,43,44)/t23-/m0/s1
InChIKeyZWYQJOXZQMTJED-QHCPKHFHSA-N
MW676.59 g/mol
LogP8.15
Rot. Bonds14

About (4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,5,5,5-pentafluoro-3-hydroxy-3-(1,1,2,2,2-pentafluoroethyl)pent-1-enyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid

(4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,5,5,5-pentafluoro-3-hydroxy-3-(1,1,2,2,2-pentafluoroethyl)pent-1-enyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid (PubChem CID 90807549) has the molecular formula C31H34F10O5 and a molecular weight of 676.59 g/mol. Its IUPAC name is (4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,5,5,5-pentafluoro-3-hydroxy-3-(1,1,2,2,2-pentafluoroethyl)pent-1-enyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid.

Molecular Properties

Compound Name(4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,5,5,5-pentafluoro-3-hydroxy-3-(1,1,2,2,2-pentafluoroethyl)pent-1-enyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid
PubChem CID90807549
Molecular FormulaC31H34F10O5
Molecular Weight676.59 g/mol
Exact Mass676.22
IUPAC Name(4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,5,5,5-pentafluoro-3-hydroxy-3-(1,1,2,2,2-pentafluoroethyl)pent-1-enyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid
SMILESCCC(CC)(c1ccc(C=CC(O)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)c(C)c1)c1ccc(OC[C@@H](O)CCC(=O)O)c(C)c1
InChIInChI=1S/C31H34F10O5/c1-5-26(6-2,22-9-11-24(19(4)16-22)46-17-23(42)10-12-25(43)44)21-8-7-20(18(3)15-21)13-14-27(45,28(32,33)30(36,37)38)29(34,35)31(39,40)41/h7-9,11,13-16,23,42,45H,5-6,10,12,17H2,1-4H3,(H,43,44)/t23-/m0/s1
InChIKeyZWYQJOXZQMTJED-QHCPKHFHSA-N
XLogP8.15
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.59
LogP ≤ 58.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,5,5,5-pentafluoro-3-hydroxy-3-(1,1,2,2,2-pentafluoroethyl)pent-1-enyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,5,5,5-pentafluoro-3-hydroxy-3-(1,1,2,2,2-pentafluoroethyl)pent-1-enyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid?
The IUPAC name of (4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,5,5,5-pentafluoro-3-hydroxy-3-(1,1,2,2,2-pentafluoroethyl)pent-1-enyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid (CID 90807549) is (4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,5,5,5-pentafluoro-3-hydroxy-3-(1,1,2,2,2-pentafluoroethyl)pent-1-enyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid.
What is the SMILES notation for (4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,5,5,5-pentafluoro-3-hydroxy-3-(1,1,2,2,2-pentafluoroethyl)pent-1-enyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid?
The canonical SMILES for (4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,5,5,5-pentafluoro-3-hydroxy-3-(1,1,2,2,2-pentafluoroethyl)pent-1-enyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid is CCC(CC)(c1ccc(C=CC(O)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)c(C)c1)c1ccc(OC[C@@H](O)CCC(=O)O)c(C)c1.
What is the InChIKey of (4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,5,5,5-pentafluoro-3-hydroxy-3-(1,1,2,2,2-pentafluoroethyl)pent-1-enyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid?
The InChIKey is ZWYQJOXZQMTJED-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H34F10O5/c1-5-26(6-2,22-9-11-24(19(4)16-22)46-17-23(42)10-12-25(43)44)21-8-7-20(18(3)15-21)13-14-27(45,28(32,33)30(36,37)38)29(34,35)31(39,40)41/h7-9,11,13-16,23,42,45H,5-6,10,12,17H2,1-4H3,(H,43,44)/t23-/m0/s1.
What are the key properties of (4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,5,5,5-pentafluoro-3-hydroxy-3-(1,1,2,2,2-pentafluoroethyl)pent-1-enyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid?
(4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,5,5,5-pentafluoro-3-hydroxy-3-(1,1,2,2,2-pentafluoroethyl)pent-1-enyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid has a molecular weight of 676.59 g/mol, XLogP of 8.15, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,5,5,5-pentafluoro-3-hydroxy-3-(1,1,2,2,2-pentafluoroethyl)pent-1-enyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid is sourced from PubChem (CID 90807549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).