3-chloro-N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-methylbenzamide

C22H16Cl2N2O2 — CID 2911857

IUPAC3-chloro-N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2C)cc1Cl
InChIInChI=1S/C22H16Cl2N2O2/c1-12-6-7-14(10-17(12)24)21(27)25-18-5-3-4-16(13(18)2)22-26-19-11-15(23)8-9-20(19)28-22/h3-11H,1-2H3,(H,25,27)
InChIKeyXCKBJYRIMSUYMX-UHFFFAOYSA-N
MW411.29 g/mol
LogP6.67
Rot. Bonds3

About 3-chloro-N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-methylbenzamide

3-chloro-N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-methylbenzamide (PubChem CID 2911857) has the molecular formula C22H16Cl2N2O2 and a molecular weight of 411.29 g/mol. Its IUPAC name is 3-chloro-N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-methylbenzamide
PubChem CID2911857
Molecular FormulaC22H16Cl2N2O2
Molecular Weight411.29 g/mol
Exact Mass410.06
IUPAC Name3-chloro-N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2C)cc1Cl
InChIInChI=1S/C22H16Cl2N2O2/c1-12-6-7-14(10-17(12)24)21(27)25-18-5-3-4-16(13(18)2)22-26-19-11-15(23)8-9-20(19)28-22/h3-11H,1-2H3,(H,25,27)
InChIKeyXCKBJYRIMSUYMX-UHFFFAOYSA-N
XLogP6.67
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.29
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-fluorobenzamide
CID 1497023
4-chloro-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide;hydrate
CID 21211855
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]propanamide
CID 5343935
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(2-methylpropoxy)benzamide
CID 23906666
3-chloro-4-methyl-N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)benzamide
CID 3556146
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methoxybenzamide
CID 1367030
4-chloro-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide
CID 23931543
4-tert-butyl-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 2298980
N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 1138933
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-chloro-4-methylbenzamide
CID 23731964
N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 712724
3-chloro-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-methylbenzamide
CID 135718120

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-methylbenzamide?
The IUPAC name of 3-chloro-N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-methylbenzamide (CID 2911857) is 3-chloro-N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-methylbenzamide.
What is the SMILES notation for 3-chloro-N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-methylbenzamide?
The canonical SMILES for 3-chloro-N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2C)cc1Cl.
What is the InChIKey of 3-chloro-N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-methylbenzamide?
The InChIKey is XCKBJYRIMSUYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N2O2/c1-12-6-7-14(10-17(12)24)21(27)25-18-5-3-4-16(13(18)2)22-26-19-11-15(23)8-9-20(19)28-22/h3-11H,1-2H3,(H,25,27).
What are the key properties of 3-chloro-N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-methylbenzamide?
3-chloro-N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-methylbenzamide has a molecular weight of 411.29 g/mol, XLogP of 6.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-methylbenzamide is sourced from PubChem (CID 2911857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).