(4R,5R)-2-[4-[2-[2,3-difluoro-4-(4-propylphenyl)phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate

C28H20F2O6-2 — CID 22859313

IUPAC(4R,5R)-2-[4-[2-[2,3-difluoro-4-(4-propylphenyl)phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate
SMILESCCCc1ccc(-c2ccc(C#Cc3ccc(C4O[C@@H](C(=O)[O-])[C@H](C(=O)[O-])O4)cc3)c(F)c2F)cc1
InChIInChI=1S/C28H22F2O6/c1-2-3-16-4-9-18(10-5-16)21-15-14-19(22(29)23(21)30)11-6-17-7-12-20(13-8-17)28-35-24(26(31)32)25(36-28)27(33)34/h4-5,7-10,12-15,24-25,28H,2-3H2,1H3,(H,31,32)(H,33,34)/p-2/t24-,25-/m1/s1
InChIKeyBYHYEJKTHUABKF-JWQCQUIFSA-L
MW490.46 g/mol
LogP2.27
Rot. Bonds6

About (4R,5R)-2-[4-[2-[2,3-difluoro-4-(4-propylphenyl)phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate

(4R,5R)-2-[4-[2-[2,3-difluoro-4-(4-propylphenyl)phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 22859313) has the molecular formula C28H20F2O6-2 and a molecular weight of 490.46 g/mol. Its IUPAC name is (4R,5R)-2-[4-[2-[2,3-difluoro-4-(4-propylphenyl)phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Name(4R,5R)-2-[4-[2-[2,3-difluoro-4-(4-propylphenyl)phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate
PubChem CID22859313
Molecular FormulaC28H20F2O6-2
Molecular Weight490.46 g/mol
Exact Mass490.12
IUPAC Name(4R,5R)-2-[4-[2-[2,3-difluoro-4-(4-propylphenyl)phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate
SMILESCCCc1ccc(-c2ccc(C#Cc3ccc(C4O[C@@H](C(=O)[O-])[C@H](C(=O)[O-])O4)cc3)c(F)c2F)cc1
InChIInChI=1S/C28H22F2O6/c1-2-3-16-4-9-18(10-5-16)21-15-14-19(22(29)23(21)30)11-6-17-7-12-20(13-8-17)28-35-24(26(31)32)25(36-28)27(33)34/h4-5,7-10,12-15,24-25,28H,2-3H2,1H3,(H,31,32)(H,33,34)/p-2/t24-,25-/m1/s1
InChIKeyBYHYEJKTHUABKF-JWQCQUIFSA-L
XLogP2.27
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-[2-[2,3-difluoro-4-(4-propylphenyl)phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of (4R,5R)-2-[4-[2-[2,3-difluoro-4-(4-propylphenyl)phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate (CID 22859313) is (4R,5R)-2-[4-[2-[2,3-difluoro-4-(4-propylphenyl)phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for (4R,5R)-2-[4-[2-[2,3-difluoro-4-(4-propylphenyl)phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for (4R,5R)-2-[4-[2-[2,3-difluoro-4-(4-propylphenyl)phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate is CCCc1ccc(-c2ccc(C#Cc3ccc(C4O[C@@H](C(=O)[O-])[C@H](C(=O)[O-])O4)cc3)c(F)c2F)cc1.
What is the InChIKey of (4R,5R)-2-[4-[2-[2,3-difluoro-4-(4-propylphenyl)phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is BYHYEJKTHUABKF-JWQCQUIFSA-L. The full InChI is InChI=1S/C28H22F2O6/c1-2-3-16-4-9-18(10-5-16)21-15-14-19(22(29)23(21)30)11-6-17-7-12-20(13-8-17)28-35-24(26(31)32)25(36-28)27(33)34/h4-5,7-10,12-15,24-25,28H,2-3H2,1H3,(H,31,32)(H,33,34)/p-2/t24-,25-/m1/s1.
What are the key properties of (4R,5R)-2-[4-[2-[2,3-difluoro-4-(4-propylphenyl)phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate?
(4R,5R)-2-[4-[2-[2,3-difluoro-4-(4-propylphenyl)phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 490.46 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2-[4-[2-[2,3-difluoro-4-(4-propylphenyl)phenyl]ethynyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 22859313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).