[1-[2-(1,2-benzoxazol-3-yl)-4-bromophenyl]-2-pyridin-2-ylethyl]carbamic acid

C21H16BrN3O3 — CID 174200254

IUPAC[1-[2-(1,2-benzoxazol-3-yl)-4-bromophenyl]-2-pyridin-2-ylethyl]carbamic acid
SMILESO=C(O)NC(Cc1ccccn1)c1ccc(Br)cc1-c1noc2ccccc12
InChIInChI=1S/C21H16BrN3O3/c22-13-8-9-15(18(24-21(26)27)12-14-5-3-4-10-23-14)17(11-13)20-16-6-1-2-7-19(16)28-25-20/h1-11,18,24H,12H2,(H,26,27)
InChIKeyBXNJYGLIKKHCSR-UHFFFAOYSA-N
MW438.28 g/mol
LogP5.20
Rot. Bonds5

About [1-[2-(1,2-benzoxazol-3-yl)-4-bromophenyl]-2-pyridin-2-ylethyl]carbamic acid

[1-[2-(1,2-benzoxazol-3-yl)-4-bromophenyl]-2-pyridin-2-ylethyl]carbamic acid (PubChem CID 174200254) has the molecular formula C21H16BrN3O3 and a molecular weight of 438.28 g/mol. Its IUPAC name is [1-[2-(1,2-benzoxazol-3-yl)-4-bromophenyl]-2-pyridin-2-ylethyl]carbamic acid.

Molecular Properties

Compound Name[1-[2-(1,2-benzoxazol-3-yl)-4-bromophenyl]-2-pyridin-2-ylethyl]carbamic acid
PubChem CID174200254
Molecular FormulaC21H16BrN3O3
Molecular Weight438.28 g/mol
Exact Mass437.04
IUPAC Name[1-[2-(1,2-benzoxazol-3-yl)-4-bromophenyl]-2-pyridin-2-ylethyl]carbamic acid
SMILESO=C(O)NC(Cc1ccccn1)c1ccc(Br)cc1-c1noc2ccccc12
InChIInChI=1S/C21H16BrN3O3/c22-13-8-9-15(18(24-21(26)27)12-14-5-3-4-10-23-14)17(11-13)20-16-6-1-2-7-19(16)28-25-20/h1-11,18,24H,12H2,(H,26,27)
InChIKeyBXNJYGLIKKHCSR-UHFFFAOYSA-N
XLogP5.20
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.28
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(1,2-benzoxazol-3-yl)-4-bromophenyl]-2-pyridin-2-ylethyl]carbamic acid?
The IUPAC name of [1-[2-(1,2-benzoxazol-3-yl)-4-bromophenyl]-2-pyridin-2-ylethyl]carbamic acid (CID 174200254) is [1-[2-(1,2-benzoxazol-3-yl)-4-bromophenyl]-2-pyridin-2-ylethyl]carbamic acid.
What is the SMILES notation for [1-[2-(1,2-benzoxazol-3-yl)-4-bromophenyl]-2-pyridin-2-ylethyl]carbamic acid?
The canonical SMILES for [1-[2-(1,2-benzoxazol-3-yl)-4-bromophenyl]-2-pyridin-2-ylethyl]carbamic acid is O=C(O)NC(Cc1ccccn1)c1ccc(Br)cc1-c1noc2ccccc12.
What is the InChIKey of [1-[2-(1,2-benzoxazol-3-yl)-4-bromophenyl]-2-pyridin-2-ylethyl]carbamic acid?
The InChIKey is BXNJYGLIKKHCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O3/c22-13-8-9-15(18(24-21(26)27)12-14-5-3-4-10-23-14)17(11-13)20-16-6-1-2-7-19(16)28-25-20/h1-11,18,24H,12H2,(H,26,27).
What are the key properties of [1-[2-(1,2-benzoxazol-3-yl)-4-bromophenyl]-2-pyridin-2-ylethyl]carbamic acid?
[1-[2-(1,2-benzoxazol-3-yl)-4-bromophenyl]-2-pyridin-2-ylethyl]carbamic acid has a molecular weight of 438.28 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(1,2-benzoxazol-3-yl)-4-bromophenyl]-2-pyridin-2-ylethyl]carbamic acid is sourced from PubChem (CID 174200254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).