N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-5-bromo-2-methoxy-3-methylbenzamide

C23H19BrN2O3 — CID 3532031

IUPACN-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-5-bromo-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cc(Br)cc1C(=O)Nc1cccc(-c2nc3ccccc3o2)c1C
InChIInChI=1S/C23H19BrN2O3/c1-13-11-15(24)12-17(21(13)28-3)22(27)25-18-9-6-7-16(14(18)2)23-26-19-8-4-5-10-20(19)29-23/h4-12H,1-3H3,(H,25,27)
InChIKeySDXLRGHQFUZKGL-UHFFFAOYSA-N
MW451.32 g/mol
LogP6.14
Rot. Bonds4

About N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-5-bromo-2-methoxy-3-methylbenzamide

N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-5-bromo-2-methoxy-3-methylbenzamide (PubChem CID 3532031) has the molecular formula C23H19BrN2O3 and a molecular weight of 451.32 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-5-bromo-2-methoxy-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-5-bromo-2-methoxy-3-methylbenzamide
PubChem CID3532031
Molecular FormulaC23H19BrN2O3
Molecular Weight451.32 g/mol
Exact Mass450.06
IUPAC NameN-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-5-bromo-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cc(Br)cc1C(=O)Nc1cccc(-c2nc3ccccc3o2)c1C
InChIInChI=1S/C23H19BrN2O3/c1-13-11-15(24)12-17(21(13)28-3)22(27)25-18-9-6-7-16(14(18)2)23-26-19-8-4-5-10-20(19)29-23/h4-12H,1-3H3,(H,25,27)
InChIKeySDXLRGHQFUZKGL-UHFFFAOYSA-N
XLogP6.14
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.32
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-methoxybenzamide
CID 1215864
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-chloro-5-iodobenzamide
CID 2285383
5-bromo-2-methoxy-N-(2-methoxyphenyl)-3-methylbenzamide
CID 3550371
5-bromo-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-methoxy-3-methylbenzamide
CID 4521394
5-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 3276257
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methoxybenzamide
CID 1367030
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylpropanamide
CID 6460335
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2,2,2-trifluoroacetamide
CID 9185237
5-bromo-N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide
CID 3356107
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 17114925
5-bromo-2-methoxy-3-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide
CID 2215008
N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 1018550

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-5-bromo-2-methoxy-3-methylbenzamide?
The IUPAC name of N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-5-bromo-2-methoxy-3-methylbenzamide (CID 3532031) is N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-5-bromo-2-methoxy-3-methylbenzamide.
What is the SMILES notation for N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-5-bromo-2-methoxy-3-methylbenzamide?
The canonical SMILES for N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-5-bromo-2-methoxy-3-methylbenzamide is COc1c(C)cc(Br)cc1C(=O)Nc1cccc(-c2nc3ccccc3o2)c1C.
What is the InChIKey of N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-5-bromo-2-methoxy-3-methylbenzamide?
The InChIKey is SDXLRGHQFUZKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O3/c1-13-11-15(24)12-17(21(13)28-3)22(27)25-18-9-6-7-16(14(18)2)23-26-19-8-4-5-10-20(19)29-23/h4-12H,1-3H3,(H,25,27).
What are the key properties of N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-5-bromo-2-methoxy-3-methylbenzamide?
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-5-bromo-2-methoxy-3-methylbenzamide has a molecular weight of 451.32 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-5-bromo-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 3532031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).