N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide

C22H15BrCl2N2O4 — CID 43913529

IUPACN-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide
SMILESCOc1ccc(-c2nc3cc(NC(=O)c4cc(Cl)cc(Cl)c4OC)ccc3o2)cc1Br
InChIInChI=1S/C22H15BrCl2N2O4/c1-29-18-5-3-11(7-15(18)23)22-27-17-10-13(4-6-19(17)31-22)26-21(28)14-8-12(24)9-16(25)20(14)30-2/h3-10H,1-2H3,(H,26,28)
InChIKeyXZWOWBURWUNZID-UHFFFAOYSA-N
MW522.18 g/mol
LogP6.83
Rot. Bonds5

About N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide

N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide (PubChem CID 43913529) has the molecular formula C22H15BrCl2N2O4 and a molecular weight of 522.18 g/mol. Its IUPAC name is N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide.

Molecular Properties

Compound NameN-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide
PubChem CID43913529
Molecular FormulaC22H15BrCl2N2O4
Molecular Weight522.18 g/mol
Exact Mass519.96
IUPAC NameN-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide
SMILESCOc1ccc(-c2nc3cc(NC(=O)c4cc(Cl)cc(Cl)c4OC)ccc3o2)cc1Br
InChIInChI=1S/C22H15BrCl2N2O4/c1-29-18-5-3-11(7-15(18)23)22-27-17-10-13(4-6-19(17)31-22)26-21(28)14-8-12(24)9-16(25)20(14)30-2/h3-10H,1-2H3,(H,26,28)
InChIKeyXZWOWBURWUNZID-UHFFFAOYSA-N
XLogP6.83
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.18
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dichloro-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-2-methoxybenzamide
CID 17128466
3,5-dichloro-2-methoxy-N-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 17117163
3,5-dichloro-2-methoxy-N-(2-phenyl-1,3-benzoxazol-5-yl)benzamide
CID 4258037
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide
CID 17117177
3,5-dichloro-N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide
CID 17110594
3,5-dichloro-N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 17314643
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 3884121
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]butanamide
CID 667358
2-chloro-N-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 21212589
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide
CID 5259179
N-[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,5-dichloro-2-methoxybenzamide
CID 28866108
5-bromo-2-chloro-N-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17128584

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide?
The IUPAC name of N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide (CID 43913529) is N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide.
What is the SMILES notation for N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide?
The canonical SMILES for N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide is COc1ccc(-c2nc3cc(NC(=O)c4cc(Cl)cc(Cl)c4OC)ccc3o2)cc1Br.
What is the InChIKey of N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide?
The InChIKey is XZWOWBURWUNZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrCl2N2O4/c1-29-18-5-3-11(7-15(18)23)22-27-17-10-13(4-6-19(17)31-22)26-21(28)14-8-12(24)9-16(25)20(14)30-2/h3-10H,1-2H3,(H,26,28).
What are the key properties of N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide?
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide has a molecular weight of 522.18 g/mol, XLogP of 6.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide is sourced from PubChem (CID 43913529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).