(3R,5S)-7-[2,4-bis(4-fluorophenyl)-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-ynoic acid

C28H26F2O4 — CID 22842455

IUPAC(3R,5S)-7-[2,4-bis(4-fluorophenyl)-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-ynoic acid
SMILESCC(C)c1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1C#C[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C28H26F2O4/c1-17(2)26-13-20(18-3-7-21(29)8-4-18)14-27(19-5-9-22(30)10-6-19)25(26)12-11-23(31)15-24(32)16-28(33)34/h3-10,13-14,17,23-24,31-32H,15-16H2,1-2H3,(H,33,34)/t23-,24-/m1/s1
InChIKeyPMTNJHIIXBQODY-DNQXCXABSA-N
MW464.51 g/mol
LogP5.36
Rot. Bonds7

About (3R,5S)-7-[2,4-bis(4-fluorophenyl)-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-ynoic acid

(3R,5S)-7-[2,4-bis(4-fluorophenyl)-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-ynoic acid (PubChem CID 22842455) has the molecular formula C28H26F2O4 and a molecular weight of 464.51 g/mol. Its IUPAC name is (3R,5S)-7-[2,4-bis(4-fluorophenyl)-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-ynoic acid.

Molecular Properties

Compound Name(3R,5S)-7-[2,4-bis(4-fluorophenyl)-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-ynoic acid
PubChem CID22842455
Molecular FormulaC28H26F2O4
Molecular Weight464.51 g/mol
Exact Mass464.18
IUPAC Name(3R,5S)-7-[2,4-bis(4-fluorophenyl)-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-ynoic acid
SMILESCC(C)c1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1C#C[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C28H26F2O4/c1-17(2)26-13-20(18-3-7-21(29)8-4-18)14-27(19-5-9-22(30)10-6-19)25(26)12-11-23(31)15-24(32)16-28(33)34/h3-10,13-14,17,23-24,31-32H,15-16H2,1-2H3,(H,33,34)/t23-,24-/m1/s1
InChIKeyPMTNJHIIXBQODY-DNQXCXABSA-N
XLogP5.36
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-7-[2,4-bis(4-fluorophenyl)-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-ynoic acid?
The IUPAC name of (3R,5S)-7-[2,4-bis(4-fluorophenyl)-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-ynoic acid (CID 22842455) is (3R,5S)-7-[2,4-bis(4-fluorophenyl)-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-ynoic acid.
What is the SMILES notation for (3R,5S)-7-[2,4-bis(4-fluorophenyl)-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-ynoic acid?
The canonical SMILES for (3R,5S)-7-[2,4-bis(4-fluorophenyl)-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-ynoic acid is CC(C)c1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1C#C[C@@H](O)C[C@@H](O)CC(=O)O.
What is the InChIKey of (3R,5S)-7-[2,4-bis(4-fluorophenyl)-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-ynoic acid?
The InChIKey is PMTNJHIIXBQODY-DNQXCXABSA-N. The full InChI is InChI=1S/C28H26F2O4/c1-17(2)26-13-20(18-3-7-21(29)8-4-18)14-27(19-5-9-22(30)10-6-19)25(26)12-11-23(31)15-24(32)16-28(33)34/h3-10,13-14,17,23-24,31-32H,15-16H2,1-2H3,(H,33,34)/t23-,24-/m1/s1.
What are the key properties of (3R,5S)-7-[2,4-bis(4-fluorophenyl)-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-ynoic acid?
(3R,5S)-7-[2,4-bis(4-fluorophenyl)-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-ynoic acid has a molecular weight of 464.51 g/mol, XLogP of 5.36, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-7-[2,4-bis(4-fluorophenyl)-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-ynoic acid is sourced from PubChem (CID 22842455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).