(5R)-3-[6-(3,3-difluoro-3-phenylpropoxy)hexyl]-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-one

C28H35F2NO5 — CID 67244911

IUPAC(5R)-3-[6-(3,3-difluoro-3-phenylpropoxy)hexyl]-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-one
SMILESCC1(C)OCc2cc([C@@H]3CN(CCCCCCOCCC(F)(F)c4ccccc4)C(=O)O3)ccc2O1
InChIInChI=1S/C28H35F2NO5/c1-27(2)34-20-22-18-21(12-13-24(22)36-27)25-19-31(26(32)35-25)15-8-3-4-9-16-33-17-14-28(29,30)23-10-6-5-7-11-23/h5-7,10-13,18,25H,3-4,8-9,14-17,19-20H2,1-2H3/t25-/m0/s1
InChIKeyBFVDWIOWZDOLCL-VWLOTQADSA-N
MW503.59 g/mol
LogP6.58
Rot. Bonds12

About (5R)-3-[6-(3,3-difluoro-3-phenylpropoxy)hexyl]-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-one

(5R)-3-[6-(3,3-difluoro-3-phenylpropoxy)hexyl]-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-one (PubChem CID 67244911) has the molecular formula C28H35F2NO5 and a molecular weight of 503.59 g/mol. Its IUPAC name is (5R)-3-[6-(3,3-difluoro-3-phenylpropoxy)hexyl]-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-3-[6-(3,3-difluoro-3-phenylpropoxy)hexyl]-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-one
PubChem CID67244911
Molecular FormulaC28H35F2NO5
Molecular Weight503.59 g/mol
Exact Mass503.25
IUPAC Name(5R)-3-[6-(3,3-difluoro-3-phenylpropoxy)hexyl]-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-one
SMILESCC1(C)OCc2cc([C@@H]3CN(CCCCCCOCCC(F)(F)c4ccccc4)C(=O)O3)ccc2O1
InChIInChI=1S/C28H35F2NO5/c1-27(2)34-20-22-18-21(12-13-24(22)36-27)25-19-31(26(32)35-25)15-8-3-4-9-16-33-17-14-28(29,30)23-10-6-5-7-11-23/h5-7,10-13,18,25H,3-4,8-9,14-17,19-20H2,1-2H3/t25-/m0/s1
InChIKeyBFVDWIOWZDOLCL-VWLOTQADSA-N
XLogP6.58
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.59
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[6-(3,3-difluoro-3-phenylpropoxy)hexyl]-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-3-[6-(3,3-difluoro-3-phenylpropoxy)hexyl]-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-one (CID 67244911) is (5R)-3-[6-(3,3-difluoro-3-phenylpropoxy)hexyl]-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-3-[6-(3,3-difluoro-3-phenylpropoxy)hexyl]-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-3-[6-(3,3-difluoro-3-phenylpropoxy)hexyl]-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-one is CC1(C)OCc2cc([C@@H]3CN(CCCCCCOCCC(F)(F)c4ccccc4)C(=O)O3)ccc2O1.
What is the InChIKey of (5R)-3-[6-(3,3-difluoro-3-phenylpropoxy)hexyl]-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-one?
The InChIKey is BFVDWIOWZDOLCL-VWLOTQADSA-N. The full InChI is InChI=1S/C28H35F2NO5/c1-27(2)34-20-22-18-21(12-13-24(22)36-27)25-19-31(26(32)35-25)15-8-3-4-9-16-33-17-14-28(29,30)23-10-6-5-7-11-23/h5-7,10-13,18,25H,3-4,8-9,14-17,19-20H2,1-2H3/t25-/m0/s1.
What are the key properties of (5R)-3-[6-(3,3-difluoro-3-phenylpropoxy)hexyl]-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-one?
(5R)-3-[6-(3,3-difluoro-3-phenylpropoxy)hexyl]-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-one has a molecular weight of 503.59 g/mol, XLogP of 6.58, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[6-(3,3-difluoro-3-phenylpropoxy)hexyl]-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 67244911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).