[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dimethyloxan-2-yl]methyl acetate

C25H29ClF2O4 — CID 58178574

IUPAC[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dimethyloxan-2-yl]methyl acetate
SMILESCCOc1ccc(Cc2cc(C3OC(COC(C)=O)C(F)(F)C(C)C3C)ccc2Cl)cc1
InChIInChI=1S/C25H29ClF2O4/c1-5-30-21-9-6-18(7-10-21)12-20-13-19(8-11-22(20)26)24-15(2)16(3)25(27,28)23(32-24)14-31-17(4)29/h6-11,13,15-16,23-24H,5,12,14H2,1-4H3
InChIKeyHCEUZNYRMFDOIF-UHFFFAOYSA-N
MW466.95 g/mol
LogP6.24
Rot. Bonds7

About [6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dimethyloxan-2-yl]methyl acetate

[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dimethyloxan-2-yl]methyl acetate (PubChem CID 58178574) has the molecular formula C25H29ClF2O4 and a molecular weight of 466.95 g/mol. Its IUPAC name is [6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dimethyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dimethyloxan-2-yl]methyl acetate
PubChem CID58178574
Molecular FormulaC25H29ClF2O4
Molecular Weight466.95 g/mol
Exact Mass466.17
IUPAC Name[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dimethyloxan-2-yl]methyl acetate
SMILESCCOc1ccc(Cc2cc(C3OC(COC(C)=O)C(F)(F)C(C)C3C)ccc2Cl)cc1
InChIInChI=1S/C25H29ClF2O4/c1-5-30-21-9-6-18(7-10-21)12-20-13-19(8-11-22(20)26)24-15(2)16(3)25(27,28)23(32-24)14-31-17(4)29/h6-11,13,15-16,23-24H,5,12,14H2,1-4H3
InChIKeyHCEUZNYRMFDOIF-UHFFFAOYSA-N
XLogP6.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.95
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dimethyloxan-2-yl]methyl acetate?
The IUPAC name of [6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dimethyloxan-2-yl]methyl acetate (CID 58178574) is [6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dimethyloxan-2-yl]methyl acetate.
What is the SMILES notation for [6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dimethyloxan-2-yl]methyl acetate?
The canonical SMILES for [6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dimethyloxan-2-yl]methyl acetate is CCOc1ccc(Cc2cc(C3OC(COC(C)=O)C(F)(F)C(C)C3C)ccc2Cl)cc1.
What is the InChIKey of [6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dimethyloxan-2-yl]methyl acetate?
The InChIKey is HCEUZNYRMFDOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF2O4/c1-5-30-21-9-6-18(7-10-21)12-20-13-19(8-11-22(20)26)24-15(2)16(3)25(27,28)23(32-24)14-31-17(4)29/h6-11,13,15-16,23-24H,5,12,14H2,1-4H3.
What are the key properties of [6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dimethyloxan-2-yl]methyl acetate?
[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dimethyloxan-2-yl]methyl acetate has a molecular weight of 466.95 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 58178574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).