(4R,5R)-2-[3-fluoro-4-[2-[2-fluoro-4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid

C28H28F2O6 — CID 22859312

IUPAC(4R,5R)-2-[3-fluoro-4-[2-[2-fluoro-4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid
SMILESCCCC1CCC(c2ccc(C#Cc3ccc(C4O[C@@H](C(=O)O)[C@H](C(=O)O)O4)cc3F)c(F)c2)CC1
InChIInChI=1S/C28H28F2O6/c1-2-3-16-4-6-17(7-5-16)20-12-10-18(22(29)14-20)8-9-19-11-13-21(15-23(19)30)28-35-24(26(31)32)25(36-28)27(33)34/h10-17,24-25,28H,2-7H2,1H3,(H,31,32)(H,33,34)/t16?,17?,24-,25-/m1/s1
InChIKeyXPBDVCJJFFFGBO-NPCGDHHUSA-N
MW498.52 g/mol
LogP5.39
Rot. Bonds6

About (4R,5R)-2-[3-fluoro-4-[2-[2-fluoro-4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid

(4R,5R)-2-[3-fluoro-4-[2-[2-fluoro-4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid (PubChem CID 22859312) has the molecular formula C28H28F2O6 and a molecular weight of 498.52 g/mol. Its IUPAC name is (4R,5R)-2-[3-fluoro-4-[2-[2-fluoro-4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid.

Molecular Properties

Compound Name(4R,5R)-2-[3-fluoro-4-[2-[2-fluoro-4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid
PubChem CID22859312
Molecular FormulaC28H28F2O6
Molecular Weight498.52 g/mol
Exact Mass498.19
IUPAC Name(4R,5R)-2-[3-fluoro-4-[2-[2-fluoro-4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid
SMILESCCCC1CCC(c2ccc(C#Cc3ccc(C4O[C@@H](C(=O)O)[C@H](C(=O)O)O4)cc3F)c(F)c2)CC1
InChIInChI=1S/C28H28F2O6/c1-2-3-16-4-6-17(7-5-16)20-12-10-18(22(29)14-20)8-9-19-11-13-21(15-23(19)30)28-35-24(26(31)32)25(36-28)27(33)34/h10-17,24-25,28H,2-7H2,1H3,(H,31,32)(H,33,34)/t16?,17?,24-,25-/m1/s1
InChIKeyXPBDVCJJFFFGBO-NPCGDHHUSA-N
XLogP5.39
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.52
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (4R,5R)-2-[3-fluoro-4-[2-[2-fluoro-4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid?
The IUPAC name of (4R,5R)-2-[3-fluoro-4-[2-[2-fluoro-4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid (CID 22859312) is (4R,5R)-2-[3-fluoro-4-[2-[2-fluoro-4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid.
What is the SMILES notation for (4R,5R)-2-[3-fluoro-4-[2-[2-fluoro-4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid?
The canonical SMILES for (4R,5R)-2-[3-fluoro-4-[2-[2-fluoro-4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid is CCCC1CCC(c2ccc(C#Cc3ccc(C4O[C@@H](C(=O)O)[C@H](C(=O)O)O4)cc3F)c(F)c2)CC1.
What is the InChIKey of (4R,5R)-2-[3-fluoro-4-[2-[2-fluoro-4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid?
The InChIKey is XPBDVCJJFFFGBO-NPCGDHHUSA-N. The full InChI is InChI=1S/C28H28F2O6/c1-2-3-16-4-6-17(7-5-16)20-12-10-18(22(29)14-20)8-9-19-11-13-21(15-23(19)30)28-35-24(26(31)32)25(36-28)27(33)34/h10-17,24-25,28H,2-7H2,1H3,(H,31,32)(H,33,34)/t16?,17?,24-,25-/m1/s1.
What are the key properties of (4R,5R)-2-[3-fluoro-4-[2-[2-fluoro-4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid?
(4R,5R)-2-[3-fluoro-4-[2-[2-fluoro-4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid has a molecular weight of 498.52 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2-[3-fluoro-4-[2-[2-fluoro-4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid is sourced from PubChem (CID 22859312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).