[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dihydroxyoxan-2-yl]methyl ethyl carbonate

C24H27ClF2O7 — CID 58178497

IUPAC[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dihydroxyoxan-2-yl]methyl ethyl carbonate
SMILESCCOC(=O)OCC1OC(c2ccc(Cl)c(Cc3ccc(OCC)cc3)c2)C(O)C(O)C1(F)F
InChIInChI=1S/C24H27ClF2O7/c1-3-31-17-8-5-14(6-9-17)11-16-12-15(7-10-18(16)25)21-20(28)22(29)24(26,27)19(34-21)13-33-23(30)32-4-2/h5-10,12,19-22,28-29H,3-4,11,13H2,1-2H3
InChIKeyFLMGQEQIUBMTMO-UHFFFAOYSA-N
MW500.92 g/mol
LogP4.30
Rot. Bonds8

About [6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dihydroxyoxan-2-yl]methyl ethyl carbonate

[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dihydroxyoxan-2-yl]methyl ethyl carbonate (PubChem CID 58178497) has the molecular formula C24H27ClF2O7 and a molecular weight of 500.92 g/mol. Its IUPAC name is [6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dihydroxyoxan-2-yl]methyl ethyl carbonate.

Molecular Properties

Compound Name[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dihydroxyoxan-2-yl]methyl ethyl carbonate
PubChem CID58178497
Molecular FormulaC24H27ClF2O7
Molecular Weight500.92 g/mol
Exact Mass500.14
IUPAC Name[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dihydroxyoxan-2-yl]methyl ethyl carbonate
SMILESCCOC(=O)OCC1OC(c2ccc(Cl)c(Cc3ccc(OCC)cc3)c2)C(O)C(O)C1(F)F
InChIInChI=1S/C24H27ClF2O7/c1-3-31-17-8-5-14(6-9-17)11-16-12-15(7-10-18(16)25)21-20(28)22(29)24(26,27)19(34-21)13-33-23(30)32-4-2/h5-10,12,19-22,28-29H,3-4,11,13H2,1-2H3
InChIKeyFLMGQEQIUBMTMO-UHFFFAOYSA-N
XLogP4.30
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.92
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-dihydroxyoxan-2-yl]methyl ethyl carbonate?
The IUPAC name of [6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dihydroxyoxan-2-yl]methyl ethyl carbonate (CID 58178497) is [6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dihydroxyoxan-2-yl]methyl ethyl carbonate.
What is the SMILES notation for [6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dihydroxyoxan-2-yl]methyl ethyl carbonate?
The canonical SMILES for [6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dihydroxyoxan-2-yl]methyl ethyl carbonate is CCOC(=O)OCC1OC(c2ccc(Cl)c(Cc3ccc(OCC)cc3)c2)C(O)C(O)C1(F)F.
What is the InChIKey of [6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dihydroxyoxan-2-yl]methyl ethyl carbonate?
The InChIKey is FLMGQEQIUBMTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF2O7/c1-3-31-17-8-5-14(6-9-17)11-16-12-15(7-10-18(16)25)21-20(28)22(29)24(26,27)19(34-21)13-33-23(30)32-4-2/h5-10,12,19-22,28-29H,3-4,11,13H2,1-2H3.
What are the key properties of [6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dihydroxyoxan-2-yl]methyl ethyl carbonate?
[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-4,5-dihydroxyoxan-2-yl]methyl ethyl carbonate has a molecular weight of 500.92 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-dihydroxyoxan-2-yl]methyl ethyl carbonate is sourced from PubChem (CID 58178497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).