3-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-chlorobenzoyl)-1,3-benzoxazol-2-one

C22H13BrClNO4 — CID 10389998

IUPAC3-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-chlorobenzoyl)-1,3-benzoxazol-2-one
SMILESO=C(Cn1c(=O)oc2cc(C(=O)c3ccc(Cl)cc3)ccc21)c1ccc(Br)cc1
InChIInChI=1S/C22H13BrClNO4/c23-16-6-1-13(2-7-16)19(26)12-25-18-10-5-15(11-20(18)29-22(25)28)21(27)14-3-8-17(24)9-4-14/h1-11H,12H2
InChIKeyJLRBJRCPXHUBMX-UHFFFAOYSA-N
MW470.71 g/mol
LogP5.12
Rot. Bonds5

About 3-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-chlorobenzoyl)-1,3-benzoxazol-2-one

3-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-chlorobenzoyl)-1,3-benzoxazol-2-one (PubChem CID 10389998) has the molecular formula C22H13BrClNO4 and a molecular weight of 470.71 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-chlorobenzoyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-chlorobenzoyl)-1,3-benzoxazol-2-one
PubChem CID10389998
Molecular FormulaC22H13BrClNO4
Molecular Weight470.71 g/mol
Exact Mass468.97
IUPAC Name3-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-chlorobenzoyl)-1,3-benzoxazol-2-one
SMILESO=C(Cn1c(=O)oc2cc(C(=O)c3ccc(Cl)cc3)ccc21)c1ccc(Br)cc1
InChIInChI=1S/C22H13BrClNO4/c23-16-6-1-13(2-7-16)19(26)12-25-18-10-5-15(11-20(18)29-22(25)28)21(27)14-3-8-17(24)9-4-14/h1-11H,12H2
InChIKeyJLRBJRCPXHUBMX-UHFFFAOYSA-N
XLogP5.12
TPSA69.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.71
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-chlorobenzoyl)-3-(2-pyridin-2-ylethyl)-1,3-benzoxazol-2-one
CID 10833556
3-[(4-chlorophenyl)methyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid
CID 82062852
3-(4-bromobenzoyl)-6-chloro-1,3-benzoxazol-2-one
CID 4541089
6-(4-methoxybenzoyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 10071443
2-[6-(3-fluorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 11723196
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methylacetamide
CID 8986285
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-cyclopropylacetamide
CID 8986163
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-ethylacetamide
CID 20949278
N-(4-acetylphenyl)-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 8986207
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N,N-bis(2-methylpropyl)acetamide
CID 69033756
3-(6-benzoyl-2-oxo-1,3-benzoxazol-3-yl)propanenitrile
CID 5249143
4-bromo-N-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)benzamide
CID 50796749

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-chlorobenzoyl)-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-chlorobenzoyl)-1,3-benzoxazol-2-one (CID 10389998) is 3-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-chlorobenzoyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-chlorobenzoyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-chlorobenzoyl)-1,3-benzoxazol-2-one is O=C(Cn1c(=O)oc2cc(C(=O)c3ccc(Cl)cc3)ccc21)c1ccc(Br)cc1.
What is the InChIKey of 3-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-chlorobenzoyl)-1,3-benzoxazol-2-one?
The InChIKey is JLRBJRCPXHUBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrClNO4/c23-16-6-1-13(2-7-16)19(26)12-25-18-10-5-15(11-20(18)29-22(25)28)21(27)14-3-8-17(24)9-4-14/h1-11H,12H2.
What are the key properties of 3-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-chlorobenzoyl)-1,3-benzoxazol-2-one?
3-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-chlorobenzoyl)-1,3-benzoxazol-2-one has a molecular weight of 470.71 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-chlorobenzoyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 10389998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).