3-bromo-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide

C23H19BrN2O2 — CID 15991145

IUPAC3-bromo-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide
SMILESCC(C)c1ccc2oc(-c3ccc(NC(=O)c4cccc(Br)c4)cc3)nc2c1
InChIInChI=1S/C23H19BrN2O2/c1-14(2)16-8-11-21-20(13-16)26-23(28-21)15-6-9-19(10-7-15)25-22(27)17-4-3-5-18(24)12-17/h3-14H,1-2H3,(H,25,27)
InChIKeyJIQPDMPSHHWKPM-UHFFFAOYSA-N
MW435.32 g/mol
LogP6.63
Rot. Bonds4

About 3-bromo-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide

3-bromo-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide (PubChem CID 15991145) has the molecular formula C23H19BrN2O2 and a molecular weight of 435.32 g/mol. Its IUPAC name is 3-bromo-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide
PubChem CID15991145
Molecular FormulaC23H19BrN2O2
Molecular Weight435.32 g/mol
Exact Mass434.06
IUPAC Name3-bromo-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide
SMILESCC(C)c1ccc2oc(-c3ccc(NC(=O)c4cccc(Br)c4)cc3)nc2c1
InChIInChI=1S/C23H19BrN2O2/c1-14(2)16-8-11-21-20(13-16)26-23(28-21)15-6-9-19(10-7-15)25-22(27)17-4-3-5-18(24)12-17/h3-14H,1-2H3,(H,25,27)
InChIKeyJIQPDMPSHHWKPM-UHFFFAOYSA-N
XLogP6.63
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.32
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide?
The IUPAC name of 3-bromo-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide (CID 15991145) is 3-bromo-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide.
What is the SMILES notation for 3-bromo-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide?
The canonical SMILES for 3-bromo-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide is CC(C)c1ccc2oc(-c3ccc(NC(=O)c4cccc(Br)c4)cc3)nc2c1.
What is the InChIKey of 3-bromo-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide?
The InChIKey is JIQPDMPSHHWKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O2/c1-14(2)16-8-11-21-20(13-16)26-23(28-21)15-6-9-19(10-7-15)25-22(27)17-4-3-5-18(24)12-17/h3-14H,1-2H3,(H,25,27).
What are the key properties of 3-bromo-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide?
3-bromo-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide has a molecular weight of 435.32 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide is sourced from PubChem (CID 15991145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).