1-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol

C25H30N2O3 — CID 13015325

IUPAC1-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol
SMILESCc1cc(/C=C/c2ccccc2OCC(O)CNC(C)CCc2ccccc2)on1
InChIInChI=1S/C25H30N2O3/c1-19(12-13-21-8-4-3-5-9-21)26-17-23(28)18-29-25-11-7-6-10-22(25)14-15-24-16-20(2)27-30-24/h3-11,14-16,19,23,26,28H,12-13,17-18H2,1-2H3/b15-14+
InChIKeyMJXYGUDQUMSFBE-CCEZHUSRSA-N
MW406.53 g/mol
LogP4.50
Rot. Bonds11

About 1-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol

1-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol (PubChem CID 13015325) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol
PubChem CID13015325
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name1-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol
SMILESCc1cc(/C=C/c2ccccc2OCC(O)CNC(C)CCc2ccccc2)on1
InChIInChI=1S/C25H30N2O3/c1-19(12-13-21-8-4-3-5-9-21)26-17-23(28)18-29-25-11-7-6-10-22(25)14-15-24-16-20(2)27-30-24/h3-11,14-16,19,23,26,28H,12-13,17-18H2,1-2H3/b15-14+
InChIKeyMJXYGUDQUMSFBE-CCEZHUSRSA-N
XLogP4.50
TPSA67.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol?
The IUPAC name of 1-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol (CID 13015325) is 1-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol is Cc1cc(/C=C/c2ccccc2OCC(O)CNC(C)CCc2ccccc2)on1.
What is the InChIKey of 1-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol?
The InChIKey is MJXYGUDQUMSFBE-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-19(12-13-21-8-4-3-5-9-21)26-17-23(28)18-29-25-11-7-6-10-22(25)14-15-24-16-20(2)27-30-24/h3-11,14-16,19,23,26,28H,12-13,17-18H2,1-2H3/b15-14+.
What are the key properties of 1-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol?
1-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol has a molecular weight of 406.53 g/mol, XLogP of 4.50, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol is sourced from PubChem (CID 13015325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).