1-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(ethylaminomethyl)phenyl]-1,2-oxazol-3-yl]butan-1-one

C25H30N2O4 — CID 160685278

IUPAC1-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(ethylaminomethyl)phenyl]-1,2-oxazol-3-yl]butan-1-one
SMILESCCCC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CNCC)cc1
InChIInChI=1S/C25H30N2O4/c1-5-7-20(28)24-23(17-10-8-16(9-11-17)14-26-6-2)25(31-27-24)19-12-18(15(3)4)21(29)13-22(19)30/h8-13,15,26,29-30H,5-7,14H2,1-4H3
InChIKeyRORHYLPXJLOSDO-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.64
Rot. Bonds9

About 1-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(ethylaminomethyl)phenyl]-1,2-oxazol-3-yl]butan-1-one

1-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(ethylaminomethyl)phenyl]-1,2-oxazol-3-yl]butan-1-one (PubChem CID 160685278) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(ethylaminomethyl)phenyl]-1,2-oxazol-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(ethylaminomethyl)phenyl]-1,2-oxazol-3-yl]butan-1-one
PubChem CID160685278
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name1-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(ethylaminomethyl)phenyl]-1,2-oxazol-3-yl]butan-1-one
SMILESCCCC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CNCC)cc1
InChIInChI=1S/C25H30N2O4/c1-5-7-20(28)24-23(17-10-8-16(9-11-17)14-26-6-2)25(31-27-24)19-12-18(15(3)4)21(29)13-22(19)30/h8-13,15,26,29-30H,5-7,14H2,1-4H3
InChIKeyRORHYLPXJLOSDO-UHFFFAOYSA-N
XLogP5.64
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(ethylaminomethyl)phenyl]-1,2-oxazol-3-yl]butan-1-one?
The IUPAC name of 1-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(ethylaminomethyl)phenyl]-1,2-oxazol-3-yl]butan-1-one (CID 160685278) is 1-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(ethylaminomethyl)phenyl]-1,2-oxazol-3-yl]butan-1-one.
What is the SMILES notation for 1-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(ethylaminomethyl)phenyl]-1,2-oxazol-3-yl]butan-1-one?
The canonical SMILES for 1-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(ethylaminomethyl)phenyl]-1,2-oxazol-3-yl]butan-1-one is CCCC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CNCC)cc1.
What is the InChIKey of 1-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(ethylaminomethyl)phenyl]-1,2-oxazol-3-yl]butan-1-one?
The InChIKey is RORHYLPXJLOSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-5-7-20(28)24-23(17-10-8-16(9-11-17)14-26-6-2)25(31-27-24)19-12-18(15(3)4)21(29)13-22(19)30/h8-13,15,26,29-30H,5-7,14H2,1-4H3.
What are the key properties of 1-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(ethylaminomethyl)phenyl]-1,2-oxazol-3-yl]butan-1-one?
1-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(ethylaminomethyl)phenyl]-1,2-oxazol-3-yl]butan-1-one has a molecular weight of 422.53 g/mol, XLogP of 5.64, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(ethylaminomethyl)phenyl]-1,2-oxazol-3-yl]butan-1-one is sourced from PubChem (CID 160685278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).