(2R)-2-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol;ethane

C25H35ClF2O5 — CID 144812914

IUPAC(2R)-2-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol;ethane
SMILESCC.CC.COc1ccc(Cc2cc([C@@]3(OC)CC(O)CC(CO)O3)ccc2Cl)c(F)c1F
InChIInChI=1S/C21H23ClF2O5.2C2H6/c1-27-18-6-3-12(19(23)20(18)24)7-13-8-14(4-5-17(13)22)21(28-2)10-15(26)9-16(11-25)29-21;2*1-2/h3-6,8,15-16,25-26H,7,9-11H2,1-2H3;2*1-2H3/t15?,16?,21-;;/m1../s1
InChIKeyQGQGVLWMDPLHIK-LGVXJQHKSA-N
MW489.00 g/mol
LogP5.60
Rot. Bonds6

About (2R)-2-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol;ethane

(2R)-2-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol;ethane (PubChem CID 144812914) has the molecular formula C25H35ClF2O5 and a molecular weight of 489.00 g/mol. Its IUPAC name is (2R)-2-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol;ethane.

Molecular Properties

Compound Name(2R)-2-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol;ethane
PubChem CID144812914
Molecular FormulaC25H35ClF2O5
Molecular Weight489.00 g/mol
Exact Mass488.21
IUPAC Name(2R)-2-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol;ethane
SMILESCC.CC.COc1ccc(Cc2cc([C@@]3(OC)CC(O)CC(CO)O3)ccc2Cl)c(F)c1F
InChIInChI=1S/C21H23ClF2O5.2C2H6/c1-27-18-6-3-12(19(23)20(18)24)7-13-8-14(4-5-17(13)22)21(28-2)10-15(26)9-16(11-25)29-21;2*1-2/h3-6,8,15-16,25-26H,7,9-11H2,1-2H3;2*1-2H3/t15?,16?,21-;;/m1../s1
InChIKeyQGQGVLWMDPLHIK-LGVXJQHKSA-N
XLogP5.60
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.00
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol;ethane?
The IUPAC name of (2R)-2-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol;ethane (CID 144812914) is (2R)-2-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol;ethane.
What is the SMILES notation for (2R)-2-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol;ethane?
The canonical SMILES for (2R)-2-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol;ethane is CC.CC.COc1ccc(Cc2cc([C@@]3(OC)CC(O)CC(CO)O3)ccc2Cl)c(F)c1F.
What is the InChIKey of (2R)-2-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol;ethane?
The InChIKey is QGQGVLWMDPLHIK-LGVXJQHKSA-N. The full InChI is InChI=1S/C21H23ClF2O5.2C2H6/c1-27-18-6-3-12(19(23)20(18)24)7-13-8-14(4-5-17(13)22)21(28-2)10-15(26)9-16(11-25)29-21;2*1-2/h3-6,8,15-16,25-26H,7,9-11H2,1-2H3;2*1-2H3/t15?,16?,21-;;/m1../s1.
What are the key properties of (2R)-2-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol;ethane?
(2R)-2-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol;ethane has a molecular weight of 489.00 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol;ethane is sourced from PubChem (CID 144812914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).