1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-hydroxy-4-(4-propan-2-yloxyphenyl)phenyl]urea

C23H27N3O4 — CID 54131951

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-hydroxy-4-(4-propan-2-yloxyphenyl)phenyl]urea
SMILESCC(C)Oc1ccc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)c(O)c2)cc1
InChIInChI=1S/C23H27N3O4/c1-14(2)29-17-9-6-15(7-10-17)16-8-11-18(19(27)12-16)24-22(28)25-21-13-20(30-26-21)23(3,4)5/h6-14,27H,1-5H3,(H2,24,25,26,28)
InChIKeyNUZGROYQMMUWPX-UHFFFAOYSA-N
MW409.49 g/mol
LogP5.78
Rot. Bonds5

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-hydroxy-4-(4-propan-2-yloxyphenyl)phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-hydroxy-4-(4-propan-2-yloxyphenyl)phenyl]urea (PubChem CID 54131951) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-hydroxy-4-(4-propan-2-yloxyphenyl)phenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-hydroxy-4-(4-propan-2-yloxyphenyl)phenyl]urea
PubChem CID54131951
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-hydroxy-4-(4-propan-2-yloxyphenyl)phenyl]urea
SMILESCC(C)Oc1ccc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)c(O)c2)cc1
InChIInChI=1S/C23H27N3O4/c1-14(2)29-17-9-6-15(7-10-17)16-8-11-18(19(27)12-16)24-22(28)25-21-13-20(30-26-21)23(3,4)5/h6-14,27H,1-5H3,(H2,24,25,26,28)
InChIKeyNUZGROYQMMUWPX-UHFFFAOYSA-N
XLogP5.78
TPSA96.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(4-hydroxyphenyl)phenyl]urea
CID 150862884
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-hydroxy-5-methylphenyl)urea
CID 108812308
(2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-2-(3,4-dimethylphenoxy)propanamide
CID 27232500
1-(4-bromo-2-methylphenyl)-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 108812421
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2,3-dimethyl-4-phenoxyphenyl)urea
CID 44565773
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-fluorophenyl)urea
CID 17380662
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(4-methoxyanilino)phenyl]urea
CID 59381112
propan-2-yl 2-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]acetate
CID 110191733
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2,3-dimethylphenyl)urea
CID 17378544
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 978007
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-phenylurea
CID 2813558
CID 58990227
CID 58990227

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-hydroxy-4-(4-propan-2-yloxyphenyl)phenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-hydroxy-4-(4-propan-2-yloxyphenyl)phenyl]urea (CID 54131951) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-hydroxy-4-(4-propan-2-yloxyphenyl)phenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-hydroxy-4-(4-propan-2-yloxyphenyl)phenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-hydroxy-4-(4-propan-2-yloxyphenyl)phenyl]urea is CC(C)Oc1ccc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)c(O)c2)cc1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-hydroxy-4-(4-propan-2-yloxyphenyl)phenyl]urea?
The InChIKey is NUZGROYQMMUWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-14(2)29-17-9-6-15(7-10-17)16-8-11-18(19(27)12-16)24-22(28)25-21-13-20(30-26-21)23(3,4)5/h6-14,27H,1-5H3,(H2,24,25,26,28).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-hydroxy-4-(4-propan-2-yloxyphenyl)phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-hydroxy-4-(4-propan-2-yloxyphenyl)phenyl]urea has a molecular weight of 409.49 g/mol, XLogP of 5.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-hydroxy-4-(4-propan-2-yloxyphenyl)phenyl]urea is sourced from PubChem (CID 54131951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).