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

C22H15BrCl2N2O3 — CID 3356107

IUPAC5-bromo-N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cc(Br)cc1C(=O)Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl
InChIInChI=1S/C22H15BrCl2N2O3/c1-11-7-13(23)9-15(20(11)29-2)21(28)26-17-8-12(3-5-16(17)25)22-27-18-10-14(24)4-6-19(18)30-22/h3-10H,1-2H3,(H,26,28)
InChIKeyPWIFQPSETJKRFA-UHFFFAOYSA-N
MW506.18 g/mol
LogP7.13
Rot. Bonds4

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

5-bromo-N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide (PubChem CID 3356107) has the molecular formula C22H15BrCl2N2O3 and a molecular weight of 506.18 g/mol. Its IUPAC name is 5-bromo-N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide.

Molecular Properties

Compound Name5-bromo-N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide
PubChem CID3356107
Molecular FormulaC22H15BrCl2N2O3
Molecular Weight506.18 g/mol
Exact Mass503.96
IUPAC Name5-bromo-N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cc(Br)cc1C(=O)Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl
InChIInChI=1S/C22H15BrCl2N2O3/c1-11-7-13(23)9-15(20(11)29-2)21(28)26-17-8-12(3-5-16(17)25)22-27-18-10-14(24)4-6-19(18)30-22/h3-10H,1-2H3,(H,26,28)
InChIKeyPWIFQPSETJKRFA-UHFFFAOYSA-N
XLogP7.13
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.18
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-chloro-N-[2-chloro-5-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 2173612
5-bromo-N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 3499219
5-bromo-N-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 3417266
3,5-dibromo-2-methoxy-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide
CID 3995932
5-bromo-N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methoxy-3-methylbenzamide
CID 3510723
5-bromo-2-methoxy-3-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide
CID 2215008
3,4-dichloro-N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 17110487
N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide
CID 17162616
3,5-dichloro-N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide
CID 17110594
5-chloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide
CID 2298639
N-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3,5-dimethoxybenzamide
CID 1363611
2,4-dichloro-N-[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 1144216

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide?
The IUPAC name of 5-bromo-N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide (CID 3356107) is 5-bromo-N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide.
What is the SMILES notation for 5-bromo-N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide?
The canonical SMILES for 5-bromo-N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide is COc1c(C)cc(Br)cc1C(=O)Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl.
What is the InChIKey of 5-bromo-N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide?
The InChIKey is PWIFQPSETJKRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrCl2N2O3/c1-11-7-13(23)9-15(20(11)29-2)21(28)26-17-8-12(3-5-16(17)25)22-27-18-10-14(24)4-6-19(18)30-22/h3-10H,1-2H3,(H,26,28).
What are the key properties of 5-bromo-N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide?
5-bromo-N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide has a molecular weight of 506.18 g/mol, XLogP of 7.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 3356107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).