2-chloro-N-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide

C21H14Cl2N2O3 — CID 21212589

IUPAC2-chloro-N-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
SMILESCOc1ccc(-c2nc3cc(NC(=O)c4ccccc4Cl)ccc3o2)cc1Cl
InChIInChI=1S/C21H14Cl2N2O3/c1-27-18-8-6-12(10-16(18)23)21-25-17-11-13(7-9-19(17)28-21)24-20(26)14-4-2-3-5-15(14)22/h2-11H,1H3,(H,24,26)
InChIKeyNXFMMWCABKNEAH-UHFFFAOYSA-N
MW413.26 g/mol
LogP6.06
Rot. Bonds4

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

2-chloro-N-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide (PubChem CID 21212589) has the molecular formula C21H14Cl2N2O3 and a molecular weight of 413.26 g/mol. Its IUPAC name is 2-chloro-N-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
PubChem CID21212589
Molecular FormulaC21H14Cl2N2O3
Molecular Weight413.26 g/mol
Exact Mass412.04
IUPAC Name2-chloro-N-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
SMILESCOc1ccc(-c2nc3cc(NC(=O)c4ccccc4Cl)ccc3o2)cc1Cl
InChIInChI=1S/C21H14Cl2N2O3/c1-27-18-8-6-12(10-16(18)23)21-25-17-11-13(7-9-19(17)28-21)24-20(26)14-4-2-3-5-15(14)22/h2-11H,1H3,(H,24,26)
InChIKeyNXFMMWCABKNEAH-UHFFFAOYSA-N
XLogP6.06
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.26
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 880667
2,3-dichloro-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 2279423
N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-1-carboxamide
CID 2175786
2-methoxy-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 17127516
2-chloro-N-[2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 23969242
2-chloro-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3309852
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide
CID 1049579
3,5-dichloro-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-2-methoxybenzamide
CID 17128466
N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-fluorobenzamide
CID 2275789
N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-2-methoxy-3-methylbenzamide
CID 17128462
2-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]ethene-1,1,2-tricarbonitrile
CID 168609432
2-chloro-N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1126393

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide?
The IUPAC name of 2-chloro-N-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide (CID 21212589) is 2-chloro-N-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide?
The canonical SMILES for 2-chloro-N-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide is COc1ccc(-c2nc3cc(NC(=O)c4ccccc4Cl)ccc3o2)cc1Cl.
What is the InChIKey of 2-chloro-N-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide?
The InChIKey is NXFMMWCABKNEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O3/c1-27-18-8-6-12(10-16(18)23)21-25-17-11-13(7-9-19(17)28-21)24-20(26)14-4-2-3-5-15(14)22/h2-11H,1H3,(H,24,26).
What are the key properties of 2-chloro-N-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide?
2-chloro-N-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide has a molecular weight of 413.26 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide is sourced from PubChem (CID 21212589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).