1-[4-[2-[5-(4-bromophenyl)-1,2-oxazol-3-yl]-2-(4-tert-butylphenyl)ethyl]phenyl]-2-hydroxyethanone

C29H28BrNO3 — CID 67490618

IUPAC1-[4-[2-[5-(4-bromophenyl)-1,2-oxazol-3-yl]-2-(4-tert-butylphenyl)ethyl]phenyl]-2-hydroxyethanone
SMILESCC(C)(C)c1ccc(C(Cc2ccc(C(=O)CO)cc2)c2cc(-c3ccc(Br)cc3)on2)cc1
InChIInChI=1S/C29H28BrNO3/c1-29(2,3)23-12-8-20(9-13-23)25(16-19-4-6-21(7-5-19)27(33)18-32)26-17-28(34-31-26)22-10-14-24(30)15-11-22/h4-15,17,25,32H,16,18H2,1-3H3
InChIKeyRNIKHJJHGIVOEZ-UHFFFAOYSA-N
MW518.45 g/mol
LogP6.95
Rot. Bonds7

About 1-[4-[2-[5-(4-bromophenyl)-1,2-oxazol-3-yl]-2-(4-tert-butylphenyl)ethyl]phenyl]-2-hydroxyethanone

1-[4-[2-[5-(4-bromophenyl)-1,2-oxazol-3-yl]-2-(4-tert-butylphenyl)ethyl]phenyl]-2-hydroxyethanone (PubChem CID 67490618) has the molecular formula C29H28BrNO3 and a molecular weight of 518.45 g/mol. Its IUPAC name is 1-[4-[2-[5-(4-bromophenyl)-1,2-oxazol-3-yl]-2-(4-tert-butylphenyl)ethyl]phenyl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[2-[5-(4-bromophenyl)-1,2-oxazol-3-yl]-2-(4-tert-butylphenyl)ethyl]phenyl]-2-hydroxyethanone
PubChem CID67490618
Molecular FormulaC29H28BrNO3
Molecular Weight518.45 g/mol
Exact Mass517.13
IUPAC Name1-[4-[2-[5-(4-bromophenyl)-1,2-oxazol-3-yl]-2-(4-tert-butylphenyl)ethyl]phenyl]-2-hydroxyethanone
SMILESCC(C)(C)c1ccc(C(Cc2ccc(C(=O)CO)cc2)c2cc(-c3ccc(Br)cc3)on2)cc1
InChIInChI=1S/C29H28BrNO3/c1-29(2,3)23-12-8-20(9-13-23)25(16-19-4-6-21(7-5-19)27(33)18-32)26-17-28(34-31-26)22-10-14-24(30)15-11-22/h4-15,17,25,32H,16,18H2,1-3H3
InChIKeyRNIKHJJHGIVOEZ-UHFFFAOYSA-N
XLogP6.95
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.45
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[5-(4-bromophenyl)-1,2-oxazol-3-yl]-2-(4-tert-butylphenyl)ethyl]phenyl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[2-[5-(4-bromophenyl)-1,2-oxazol-3-yl]-2-(4-tert-butylphenyl)ethyl]phenyl]-2-hydroxyethanone (CID 67490618) is 1-[4-[2-[5-(4-bromophenyl)-1,2-oxazol-3-yl]-2-(4-tert-butylphenyl)ethyl]phenyl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[2-[5-(4-bromophenyl)-1,2-oxazol-3-yl]-2-(4-tert-butylphenyl)ethyl]phenyl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[2-[5-(4-bromophenyl)-1,2-oxazol-3-yl]-2-(4-tert-butylphenyl)ethyl]phenyl]-2-hydroxyethanone is CC(C)(C)c1ccc(C(Cc2ccc(C(=O)CO)cc2)c2cc(-c3ccc(Br)cc3)on2)cc1.
What is the InChIKey of 1-[4-[2-[5-(4-bromophenyl)-1,2-oxazol-3-yl]-2-(4-tert-butylphenyl)ethyl]phenyl]-2-hydroxyethanone?
The InChIKey is RNIKHJJHGIVOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrNO3/c1-29(2,3)23-12-8-20(9-13-23)25(16-19-4-6-21(7-5-19)27(33)18-32)26-17-28(34-31-26)22-10-14-24(30)15-11-22/h4-15,17,25,32H,16,18H2,1-3H3.
What are the key properties of 1-[4-[2-[5-(4-bromophenyl)-1,2-oxazol-3-yl]-2-(4-tert-butylphenyl)ethyl]phenyl]-2-hydroxyethanone?
1-[4-[2-[5-(4-bromophenyl)-1,2-oxazol-3-yl]-2-(4-tert-butylphenyl)ethyl]phenyl]-2-hydroxyethanone has a molecular weight of 518.45 g/mol, XLogP of 6.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[5-(4-bromophenyl)-1,2-oxazol-3-yl]-2-(4-tert-butylphenyl)ethyl]phenyl]-2-hydroxyethanone is sourced from PubChem (CID 67490618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).