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

C25H25ClF2O6 — CID 70986702

IUPAC[4-acetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-2,6-dihydropyran-2-yl]methyl acetate
SMILESCCOc1ccc(Cc2cc(C3C=C(OC(C)=O)C(F)(F)C(COC(C)=O)O3)ccc2Cl)cc1
InChIInChI=1S/C25H25ClF2O6/c1-4-31-20-8-5-17(6-9-20)11-19-12-18(7-10-21(19)26)22-13-23(33-16(3)30)25(27,28)24(34-22)14-32-15(2)29/h5-10,12-13,22,24H,4,11,14H2,1-3H3
InChIKeyNHTJQKSCYFCMCD-UHFFFAOYSA-N
MW494.92 g/mol
LogP5.41
Rot. Bonds8

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

[4-acetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-2,6-dihydropyran-2-yl]methyl acetate (PubChem CID 70986702) has the molecular formula C25H25ClF2O6 and a molecular weight of 494.92 g/mol. Its IUPAC name is [4-acetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-2,6-dihydropyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[4-acetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-2,6-dihydropyran-2-yl]methyl acetate
PubChem CID70986702
Molecular FormulaC25H25ClF2O6
Molecular Weight494.92 g/mol
Exact Mass494.13
IUPAC Name[4-acetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-2,6-dihydropyran-2-yl]methyl acetate
SMILESCCOc1ccc(Cc2cc(C3C=C(OC(C)=O)C(F)(F)C(COC(C)=O)O3)ccc2Cl)cc1
InChIInChI=1S/C25H25ClF2O6/c1-4-31-20-8-5-17(6-9-20)11-19-12-18(7-10-21(19)26)22-13-23(33-16(3)30)25(27,28)24(34-22)14-32-15(2)29/h5-10,12-13,22,24H,4,11,14H2,1-3H3
InChIKeyNHTJQKSCYFCMCD-UHFFFAOYSA-N
XLogP5.41
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.92
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-2,6-dihydropyran-2-yl]methyl acetate?
The IUPAC name of [4-acetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-2,6-dihydropyran-2-yl]methyl acetate (CID 70986702) is [4-acetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-2,6-dihydropyran-2-yl]methyl acetate.
What is the SMILES notation for [4-acetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-2,6-dihydropyran-2-yl]methyl acetate?
The canonical SMILES for [4-acetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-2,6-dihydropyran-2-yl]methyl acetate is CCOc1ccc(Cc2cc(C3C=C(OC(C)=O)C(F)(F)C(COC(C)=O)O3)ccc2Cl)cc1.
What is the InChIKey of [4-acetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-2,6-dihydropyran-2-yl]methyl acetate?
The InChIKey is NHTJQKSCYFCMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2O6/c1-4-31-20-8-5-17(6-9-20)11-19-12-18(7-10-21(19)26)22-13-23(33-16(3)30)25(27,28)24(34-22)14-32-15(2)29/h5-10,12-13,22,24H,4,11,14H2,1-3H3.
What are the key properties of [4-acetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-2,6-dihydropyran-2-yl]methyl acetate?
[4-acetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-2,6-dihydropyran-2-yl]methyl acetate has a molecular weight of 494.92 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-2,6-dihydropyran-2-yl]methyl acetate is sourced from PubChem (CID 70986702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).