3,5-dibromo-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide

C23H18Br2N2O3 — CID 17318757

IUPAC3,5-dibromo-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide
SMILESCOc1c(Br)cc(Br)cc1C(=O)Nc1cccc(-c2nc3cc(C)c(C)cc3o2)c1
InChIInChI=1S/C23H18Br2N2O3/c1-12-7-19-20(8-13(12)2)30-23(27-19)14-5-4-6-16(9-14)26-22(28)17-10-15(24)11-18(25)21(17)29-3/h4-11H,1-3H3,(H,26,28)
InChIKeyGGEJCMUPWPHSQU-UHFFFAOYSA-N
MW530.22 g/mol
LogP6.90
Rot. Bonds4

About 3,5-dibromo-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide

3,5-dibromo-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide (PubChem CID 17318757) has the molecular formula C23H18Br2N2O3 and a molecular weight of 530.22 g/mol. Its IUPAC name is 3,5-dibromo-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide.

Molecular Properties

Compound Name3,5-dibromo-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide
PubChem CID17318757
Molecular FormulaC23H18Br2N2O3
Molecular Weight530.22 g/mol
Exact Mass527.97
IUPAC Name3,5-dibromo-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide
SMILESCOc1c(Br)cc(Br)cc1C(=O)Nc1cccc(-c2nc3cc(C)c(C)cc3o2)c1
InChIInChI=1S/C23H18Br2N2O3/c1-12-7-19-20(8-13(12)2)30-23(27-19)14-5-4-6-16(9-14)26-22(28)17-10-15(24)11-18(25)21(17)29-3/h4-11H,1-3H3,(H,26,28)
InChIKeyGGEJCMUPWPHSQU-UHFFFAOYSA-N
XLogP6.90
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.22
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dibromo-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide
CID 17318724
5-bromo-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide
CID 3966966
N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 869599
5-bromo-2-methoxy-3-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide
CID 2215008
3,5-dibromo-N-[3-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2-methoxybenzamide
CID 135347274
4-bromo-3-methoxy-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]naphthalene-2-carboxamide
CID 17116920
N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide
CID 17162616
3,5-dibromo-2-methoxy-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide
CID 3995932
2-chloro-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-iodobenzamide
CID 3117254
N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide
CID 17027173
N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-methylpropanamide
CID 881883
5-bromo-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-methoxybenzamide
CID 23989159

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide?
The IUPAC name of 3,5-dibromo-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide (CID 17318757) is 3,5-dibromo-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide.
What is the SMILES notation for 3,5-dibromo-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide?
The canonical SMILES for 3,5-dibromo-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide is COc1c(Br)cc(Br)cc1C(=O)Nc1cccc(-c2nc3cc(C)c(C)cc3o2)c1.
What is the InChIKey of 3,5-dibromo-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide?
The InChIKey is GGEJCMUPWPHSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Br2N2O3/c1-12-7-19-20(8-13(12)2)30-23(27-19)14-5-4-6-16(9-14)26-22(28)17-10-15(24)11-18(25)21(17)29-3/h4-11H,1-3H3,(H,26,28).
What are the key properties of 3,5-dibromo-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide?
3,5-dibromo-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide has a molecular weight of 530.22 g/mol, XLogP of 6.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide is sourced from PubChem (CID 17318757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).