2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]propane-1,3-diol;2-methyl-6-(1-phenylmethoxybutan-2-yloxy)-1,3-benzoxazole

C30H34N2O7 — CID 91124191

IUPAC2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]propane-1,3-diol;2-methyl-6-(1-phenylmethoxybutan-2-yloxy)-1,3-benzoxazole
SMILESCCC(COCc1ccccc1)Oc1ccc2nc(C)oc2c1.Cc1nc2ccc(OC(CO)CO)cc2o1
InChIInChI=1S/C19H21NO3.C11H13NO4/c1-3-16(13-21-12-15-7-5-4-6-8-15)23-17-9-10-18-19(11-17)22-14(2)20-18;1-7-12-10-3-2-8(4-11(10)15-7)16-9(5-13)6-14/h4-11,16H,3,12-13H2,1-2H3;2-4,9,13-14H,5-6H2,1H3
InChIKeyCVVDYJJZWCLBJP-UHFFFAOYSA-N
MW534.61 g/mol
LogP5.38
Rot. Bonds11

About 2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]propane-1,3-diol;2-methyl-6-(1-phenylmethoxybutan-2-yloxy)-1,3-benzoxazole

2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]propane-1,3-diol;2-methyl-6-(1-phenylmethoxybutan-2-yloxy)-1,3-benzoxazole (PubChem CID 91124191) has the molecular formula C30H34N2O7 and a molecular weight of 534.61 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]propane-1,3-diol;2-methyl-6-(1-phenylmethoxybutan-2-yloxy)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]propane-1,3-diol;2-methyl-6-(1-phenylmethoxybutan-2-yloxy)-1,3-benzoxazole
PubChem CID91124191
Molecular FormulaC30H34N2O7
Molecular Weight534.61 g/mol
Exact Mass534.24
IUPAC Name2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]propane-1,3-diol;2-methyl-6-(1-phenylmethoxybutan-2-yloxy)-1,3-benzoxazole
SMILESCCC(COCc1ccccc1)Oc1ccc2nc(C)oc2c1.Cc1nc2ccc(OC(CO)CO)cc2o1
InChIInChI=1S/C19H21NO3.C11H13NO4/c1-3-16(13-21-12-15-7-5-4-6-8-15)23-17-9-10-18-19(11-17)22-14(2)20-18;1-7-12-10-3-2-8(4-11(10)15-7)16-9(5-13)6-14/h4-11,16H,3,12-13H2,1-2H3;2-4,9,13-14H,5-6H2,1H3
InChIKeyCVVDYJJZWCLBJP-UHFFFAOYSA-N
XLogP5.38
TPSA120.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]propane-1,3-diol;2-methyl-6-(1-phenylmethoxybutan-2-yloxy)-1,3-benzoxazole?
The IUPAC name of 2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]propane-1,3-diol;2-methyl-6-(1-phenylmethoxybutan-2-yloxy)-1,3-benzoxazole (CID 91124191) is 2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]propane-1,3-diol;2-methyl-6-(1-phenylmethoxybutan-2-yloxy)-1,3-benzoxazole.
What is the SMILES notation for 2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]propane-1,3-diol;2-methyl-6-(1-phenylmethoxybutan-2-yloxy)-1,3-benzoxazole?
The canonical SMILES for 2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]propane-1,3-diol;2-methyl-6-(1-phenylmethoxybutan-2-yloxy)-1,3-benzoxazole is CCC(COCc1ccccc1)Oc1ccc2nc(C)oc2c1.Cc1nc2ccc(OC(CO)CO)cc2o1.
What is the InChIKey of 2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]propane-1,3-diol;2-methyl-6-(1-phenylmethoxybutan-2-yloxy)-1,3-benzoxazole?
The InChIKey is CVVDYJJZWCLBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3.C11H13NO4/c1-3-16(13-21-12-15-7-5-4-6-8-15)23-17-9-10-18-19(11-17)22-14(2)20-18;1-7-12-10-3-2-8(4-11(10)15-7)16-9(5-13)6-14/h4-11,16H,3,12-13H2,1-2H3;2-4,9,13-14H,5-6H2,1H3.
What are the key properties of 2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]propane-1,3-diol;2-methyl-6-(1-phenylmethoxybutan-2-yloxy)-1,3-benzoxazole?
2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]propane-1,3-diol;2-methyl-6-(1-phenylmethoxybutan-2-yloxy)-1,3-benzoxazole has a molecular weight of 534.61 g/mol, XLogP of 5.38, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]propane-1,3-diol;2-methyl-6-(1-phenylmethoxybutan-2-yloxy)-1,3-benzoxazole is sourced from PubChem (CID 91124191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).