1-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol

C28H31FN2O4 — CID 46014172

IUPAC1-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
SMILESCOc1cccc(CN(CC(O)COCc2ccccc2)CC2CC(c3ccccc3F)=NO2)c1
InChIInChI=1S/C28H31FN2O4/c1-33-24-11-7-10-22(14-24)16-31(17-23(32)20-34-19-21-8-3-2-4-9-21)18-25-15-28(30-35-25)26-12-5-6-13-27(26)29/h2-14,23,25,32H,15-20H2,1H3
InChIKeyOTQJFGCEUSJNMA-UHFFFAOYSA-N
MW478.56 g/mol
LogP4.41
Rot. Bonds12

About 1-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol

1-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol (PubChem CID 46014172) has the molecular formula C28H31FN2O4 and a molecular weight of 478.56 g/mol. Its IUPAC name is 1-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name1-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
PubChem CID46014172
Molecular FormulaC28H31FN2O4
Molecular Weight478.56 g/mol
Exact Mass478.23
IUPAC Name1-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
SMILESCOc1cccc(CN(CC(O)COCc2ccccc2)CC2CC(c3ccccc3F)=NO2)c1
InChIInChI=1S/C28H31FN2O4/c1-33-24-11-7-10-22(14-24)16-31(17-23(32)20-34-19-21-8-3-2-4-9-21)18-25-15-28(30-35-25)26-12-5-6-13-27(26)29/h2-14,23,25,32H,15-20H2,1H3
InChIKeyOTQJFGCEUSJNMA-UHFFFAOYSA-N
XLogP4.41
TPSA63.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol?
The IUPAC name of 1-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol (CID 46014172) is 1-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for 1-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for 1-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol is COc1cccc(CN(CC(O)COCc2ccccc2)CC2CC(c3ccccc3F)=NO2)c1.
What is the InChIKey of 1-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol?
The InChIKey is OTQJFGCEUSJNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O4/c1-33-24-11-7-10-22(14-24)16-31(17-23(32)20-34-19-21-8-3-2-4-9-21)18-25-15-28(30-35-25)26-12-5-6-13-27(26)29/h2-14,23,25,32H,15-20H2,1H3.
What are the key properties of 1-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol?
1-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol has a molecular weight of 478.56 g/mol, XLogP of 4.41, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 46014172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).