N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide

C21H13BrCl2N2O3 — CID 17117177

IUPACN-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide
SMILESCOc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc2oc(-c3ccccc3Br)nc2c1
InChIInChI=1S/C21H13BrCl2N2O3/c1-28-19-14(8-11(23)9-16(19)24)20(27)25-12-6-7-18-17(10-12)26-21(29-18)13-4-2-3-5-15(13)22/h2-10H,1H3,(H,25,27)
InChIKeyHXOVOERLZLLYCK-UHFFFAOYSA-N
MW492.16 g/mol
LogP6.82
Rot. Bonds4

About N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide

N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide (PubChem CID 17117177) has the molecular formula C21H13BrCl2N2O3 and a molecular weight of 492.16 g/mol. Its IUPAC name is N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide.

Molecular Properties

Compound NameN-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide
PubChem CID17117177
Molecular FormulaC21H13BrCl2N2O3
Molecular Weight492.16 g/mol
Exact Mass489.95
IUPAC NameN-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide
SMILESCOc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc2oc(-c3ccccc3Br)nc2c1
InChIInChI=1S/C21H13BrCl2N2O3/c1-28-19-14(8-11(23)9-16(19)24)20(27)25-12-6-7-18-17(10-12)26-21(29-18)13-4-2-3-5-15(13)22/h2-10H,1H3,(H,25,27)
InChIKeyHXOVOERLZLLYCK-UHFFFAOYSA-N
XLogP6.82
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.16
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dichloro-2-methoxy-N-(2-phenyl-1,3-benzoxazol-5-yl)benzamide
CID 4258037
3,5-dichloro-2-methoxy-N-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 17117163
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide
CID 43913529
2-bromo-N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1322845
3,5-dichloro-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-2-methoxybenzamide
CID 17128466
3,5-dichloro-N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide
CID 17110594
N-(2-benzyl-1,3-benzoxazol-5-yl)-3,5-dichloro-2-methoxybenzamide
CID 17163170
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3,4-dichlorobenzamide
CID 3998301
3-bromo-N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-4-chlorobenzamide
CID 155511738
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-chloro-4-methylbenzamide
CID 23731964
N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-methoxybenzamide
CID 1049602
5-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 3276257

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide?
The IUPAC name of N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide (CID 17117177) is N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide.
What is the SMILES notation for N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide?
The canonical SMILES for N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide is COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc2oc(-c3ccccc3Br)nc2c1.
What is the InChIKey of N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide?
The InChIKey is HXOVOERLZLLYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrCl2N2O3/c1-28-19-14(8-11(23)9-16(19)24)20(27)25-12-6-7-18-17(10-12)26-21(29-18)13-4-2-3-5-15(13)22/h2-10H,1H3,(H,25,27).
What are the key properties of N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide?
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide has a molecular weight of 492.16 g/mol, XLogP of 6.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide is sourced from PubChem (CID 17117177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).