1-[3-[2-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]ethoxymethyl]phenyl]-3-(4-phenylphenyl)urea

C41H47N3O7 — CID 66845484

IUPAC1-[3-[2-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]ethoxymethyl]phenyl]-3-(4-phenylphenyl)urea
SMILESCC1(C)OCc2cc([C@@H]3CN(CCCCCCOCCOCc4cccc(NC(=O)Nc5ccc(-c6ccccc6)cc5)c4)C(=O)O3)ccc2O1
InChIInChI=1S/C41H47N3O7/c1-41(2)49-29-34-26-33(17-20-37(34)51-41)38-27-44(40(46)50-38)21-8-3-4-9-22-47-23-24-48-28-30-11-10-14-36(25-30)43-39(45)42-35-18-15-32(16-19-35)31-12-6-5-7-13-31/h5-7,10-20,25-26,38H,3-4,8-9,21-24,27-29H2,1-2H3,(H2,42,43,45)/t38-/m0/s1
InChIKeyVNBUEHACWAJASD-LHEWISCISA-N
MW693.84 g/mol
LogP8.93
Rot. Bonds16

About 1-[3-[2-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]ethoxymethyl]phenyl]-3-(4-phenylphenyl)urea

1-[3-[2-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]ethoxymethyl]phenyl]-3-(4-phenylphenyl)urea (PubChem CID 66845484) has the molecular formula C41H47N3O7 and a molecular weight of 693.84 g/mol. Its IUPAC name is 1-[3-[2-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]ethoxymethyl]phenyl]-3-(4-phenylphenyl)urea.

Molecular Properties

Compound Name1-[3-[2-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]ethoxymethyl]phenyl]-3-(4-phenylphenyl)urea
PubChem CID66845484
Molecular FormulaC41H47N3O7
Molecular Weight693.84 g/mol
Exact Mass693.34
IUPAC Name1-[3-[2-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]ethoxymethyl]phenyl]-3-(4-phenylphenyl)urea
SMILESCC1(C)OCc2cc([C@@H]3CN(CCCCCCOCCOCc4cccc(NC(=O)Nc5ccc(-c6ccccc6)cc5)c4)C(=O)O3)ccc2O1
InChIInChI=1S/C41H47N3O7/c1-41(2)49-29-34-26-33(17-20-37(34)51-41)38-27-44(40(46)50-38)21-8-3-4-9-22-47-23-24-48-28-30-11-10-14-36(25-30)43-39(45)42-35-18-15-32(16-19-35)31-12-6-5-7-13-31/h5-7,10-20,25-26,38H,3-4,8-9,21-24,27-29H2,1-2H3,(H2,42,43,45)/t38-/m0/s1
InChIKeyVNBUEHACWAJASD-LHEWISCISA-N
XLogP8.93
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.84
LogP ≤ 58.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-[3-[2-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]ethoxymethyl]phenyl]-3-(4-phenylphenyl)urea?
The IUPAC name of 1-[3-[2-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]ethoxymethyl]phenyl]-3-(4-phenylphenyl)urea (CID 66845484) is 1-[3-[2-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]ethoxymethyl]phenyl]-3-(4-phenylphenyl)urea.
What is the SMILES notation for 1-[3-[2-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]ethoxymethyl]phenyl]-3-(4-phenylphenyl)urea?
The canonical SMILES for 1-[3-[2-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]ethoxymethyl]phenyl]-3-(4-phenylphenyl)urea is CC1(C)OCc2cc([C@@H]3CN(CCCCCCOCCOCc4cccc(NC(=O)Nc5ccc(-c6ccccc6)cc5)c4)C(=O)O3)ccc2O1.
What is the InChIKey of 1-[3-[2-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]ethoxymethyl]phenyl]-3-(4-phenylphenyl)urea?
The InChIKey is VNBUEHACWAJASD-LHEWISCISA-N. The full InChI is InChI=1S/C41H47N3O7/c1-41(2)49-29-34-26-33(17-20-37(34)51-41)38-27-44(40(46)50-38)21-8-3-4-9-22-47-23-24-48-28-30-11-10-14-36(25-30)43-39(45)42-35-18-15-32(16-19-35)31-12-6-5-7-13-31/h5-7,10-20,25-26,38H,3-4,8-9,21-24,27-29H2,1-2H3,(H2,42,43,45)/t38-/m0/s1.
What are the key properties of 1-[3-[2-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]ethoxymethyl]phenyl]-3-(4-phenylphenyl)urea?
1-[3-[2-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]ethoxymethyl]phenyl]-3-(4-phenylphenyl)urea has a molecular weight of 693.84 g/mol, XLogP of 8.93, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]ethoxymethyl]phenyl]-3-(4-phenylphenyl)urea is sourced from PubChem (CID 66845484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).