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

IUPAC1-[[4-(4-methoxyphenyl)-2-methylbutan-2-yl]amino]-3-[2-[(Z)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol
SMILESCOc1ccc(CCC(C)(C)NCC(O)COc2ccccc2/C=C\c2cc(C)no2)cc1
InChIInChI=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-
InChIKeyCLWDWZKQNSECAS-KAMYIIQDSA-N
MW450.58 g/mol
LogP4.90
Rot. Bonds12

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 Name1-[[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 CID70578554
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name1-[[4-(4-methoxyphenyl)-2-methylbutan-2-yl]amino]-3-[2-[(Z)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol
SMILESCOc1ccc(CCC(C)(C)NCC(O)COc2ccccc2/C=C\c2cc(C)no2)cc1
InChIInChI=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-
InChIKeyCLWDWZKQNSECAS-KAMYIIQDSA-N
XLogP4.90
TPSA76.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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).