1-[[4-(4-methoxyphenyl)-2-methylbutan-2-yl]amino]-3-[2-[(Z)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol

C27H34N2O4 — CID 70578554

About 1-[[4-(4-methoxyphenyl)-2-methylbutan-2-yl]amino]-3-[2-[(Z)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol

1-[[4-(4-methoxyphenyl)-2-methylbutan-2-yl]amino]-3-[2-[(Z)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol (PubChem CID 70578554) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is 1-[[4-(4-methoxyphenyl)-2-methylbutan-2-yl]amino]-3-[2-[(Z)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-[[4-(4-methoxyphenyl)-2-methylbutan-2-yl]amino]-3-[2-[(Z)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol
• PubChem CID: 70578554
• Molecular Formula: C27H34N2O4
• Molecular Weight: 450.58 g/mol
• Exact Mass: 450.25
• IUPAC Name: 1-[[4-(4-methoxyphenyl)-2-methylbutan-2-yl]amino]-3-[2-[(Z)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol
• SMILES: COc1ccc(CCC(C)(C)NCC(O)COc2ccccc2/C=C\c2cc(C)no2)cc1
• InChI: InChI=1S/C27H34N2O4/c1-20-17-25(33-29-20)14-11-22-7-5-6-8-26(22)32-19-23(30)18-28-27(2,3)16-15-21-9-12-24(31-4)13-10-21/h5-14,17,23,28,30H,15-16,18-19H2,1-4H3/b14-11-
• InChIKey: CLWDWZKQNSECAS-KAMYIIQDSA-N
• XLogP: 4.90
• TPSA: 76.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.58
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-methoxyphenyl)-2-methylbutan-2-yl]amino]-3-[2-[(Z)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol?

The IUPAC name of 1-[[4-(4-methoxyphenyl)-2-methylbutan-2-yl]amino]-3-[2-[(Z)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol (CID 70578554) is 1-[[4-(4-methoxyphenyl)-2-methylbutan-2-yl]amino]-3-[2-[(Z)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol.

What is the SMILES notation for 1-[[4-(4-methoxyphenyl)-2-methylbutan-2-yl]amino]-3-[2-[(Z)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol?

The canonical SMILES for 1-[[4-(4-methoxyphenyl)-2-methylbutan-2-yl]amino]-3-[2-[(Z)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol is COc1ccc(CCC(C)(C)NCC(O)COc2ccccc2/C=C\c2cc(C)no2)cc1.

What is the InChIKey of 1-[[4-(4-methoxyphenyl)-2-methylbutan-2-yl]amino]-3-[2-[(Z)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol?

The InChIKey is CLWDWZKQNSECAS-KAMYIIQDSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-20-17-25(33-29-20)14-11-22-7-5-6-8-26(22)32-19-23(30)18-28-27(2,3)16-15-21-9-12-24(31-4)13-10-21/h5-14,17,23,28,30H,15-16,18-19H2,1-4H3/b14-11-.

What are the key properties of 1-[[4-(4-methoxyphenyl)-2-methylbutan-2-yl]amino]-3-[2-[(Z)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol?

1-[[4-(4-methoxyphenyl)-2-methylbutan-2-yl]amino]-3-[2-[(Z)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol has a molecular weight of 450.58 g/mol, XLogP of 4.90, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(4-methoxyphenyl)-2-methylbutan-2-yl]amino]-3-[2-[(Z)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol is sourced from PubChem (CID 70578554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).