ethyl [6-[4-fluoro-3-[(5-methoxy-2-pyridinyl)methyl]phenyl]-3-hydroxy-4,5-dimethyloxan-2-yl]methyl carbonate

C24H30FNO6 — CID 58178542

IUPACethyl [6-[4-fluoro-3-[(5-methoxy-2-pyridinyl)methyl]phenyl]-3-hydroxy-4,5-dimethyloxan-2-yl]methyl carbonate
SMILESCCOC(=O)OCC1OC(c2ccc(F)c(Cc3ccc(OC)cn3)c2)C(C)C(C)C1O
InChIInChI=1S/C24H30FNO6/c1-5-30-24(28)31-13-21-22(27)14(2)15(3)23(32-21)16-6-9-20(25)17(10-16)11-18-7-8-19(29-4)12-26-18/h6-10,12,14-15,21-23,27H,5,11,13H2,1-4H3
InChIKeyUCEYOEGUQJFCJX-UHFFFAOYSA-N
MW447.50 g/mol
LogP4.07
Rot. Bonds7

About ethyl [6-[4-fluoro-3-[(5-methoxy-2-pyridinyl)methyl]phenyl]-3-hydroxy-4,5-dimethyloxan-2-yl]methyl carbonate

ethyl [6-[4-fluoro-3-[(5-methoxy-2-pyridinyl)methyl]phenyl]-3-hydroxy-4,5-dimethyloxan-2-yl]methyl carbonate (PubChem CID 58178542) has the molecular formula C24H30FNO6 and a molecular weight of 447.50 g/mol. Its IUPAC name is ethyl [6-[4-fluoro-3-[(5-methoxy-2-pyridinyl)methyl]phenyl]-3-hydroxy-4,5-dimethyloxan-2-yl]methyl carbonate.

Molecular Properties

Compound Nameethyl [6-[4-fluoro-3-[(5-methoxy-2-pyridinyl)methyl]phenyl]-3-hydroxy-4,5-dimethyloxan-2-yl]methyl carbonate
PubChem CID58178542
Molecular FormulaC24H30FNO6
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC Nameethyl [6-[4-fluoro-3-[(5-methoxy-2-pyridinyl)methyl]phenyl]-3-hydroxy-4,5-dimethyloxan-2-yl]methyl carbonate
SMILESCCOC(=O)OCC1OC(c2ccc(F)c(Cc3ccc(OC)cn3)c2)C(C)C(C)C1O
InChIInChI=1S/C24H30FNO6/c1-5-30-24(28)31-13-21-22(27)14(2)15(3)23(32-21)16-6-9-20(25)17(10-16)11-18-7-8-19(29-4)12-26-18/h6-10,12,14-15,21-23,27H,5,11,13H2,1-4H3
InChIKeyUCEYOEGUQJFCJX-UHFFFAOYSA-N
XLogP4.07
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl [6-[4-fluoro-3-[(5-methoxy-2-pyridinyl)methyl]phenyl]-3-hydroxy-4,5-dimethyloxan-2-yl]methyl carbonate?
The IUPAC name of ethyl [6-[4-fluoro-3-[(5-methoxy-2-pyridinyl)methyl]phenyl]-3-hydroxy-4,5-dimethyloxan-2-yl]methyl carbonate (CID 58178542) is ethyl [6-[4-fluoro-3-[(5-methoxy-2-pyridinyl)methyl]phenyl]-3-hydroxy-4,5-dimethyloxan-2-yl]methyl carbonate.
What is the SMILES notation for ethyl [6-[4-fluoro-3-[(5-methoxy-2-pyridinyl)methyl]phenyl]-3-hydroxy-4,5-dimethyloxan-2-yl]methyl carbonate?
The canonical SMILES for ethyl [6-[4-fluoro-3-[(5-methoxy-2-pyridinyl)methyl]phenyl]-3-hydroxy-4,5-dimethyloxan-2-yl]methyl carbonate is CCOC(=O)OCC1OC(c2ccc(F)c(Cc3ccc(OC)cn3)c2)C(C)C(C)C1O.
What is the InChIKey of ethyl [6-[4-fluoro-3-[(5-methoxy-2-pyridinyl)methyl]phenyl]-3-hydroxy-4,5-dimethyloxan-2-yl]methyl carbonate?
The InChIKey is UCEYOEGUQJFCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO6/c1-5-30-24(28)31-13-21-22(27)14(2)15(3)23(32-21)16-6-9-20(25)17(10-16)11-18-7-8-19(29-4)12-26-18/h6-10,12,14-15,21-23,27H,5,11,13H2,1-4H3.
What are the key properties of ethyl [6-[4-fluoro-3-[(5-methoxy-2-pyridinyl)methyl]phenyl]-3-hydroxy-4,5-dimethyloxan-2-yl]methyl carbonate?
ethyl [6-[4-fluoro-3-[(5-methoxy-2-pyridinyl)methyl]phenyl]-3-hydroxy-4,5-dimethyloxan-2-yl]methyl carbonate has a molecular weight of 447.50 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [6-[4-fluoro-3-[(5-methoxy-2-pyridinyl)methyl]phenyl]-3-hydroxy-4,5-dimethyloxan-2-yl]methyl carbonate is sourced from PubChem (CID 58178542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).