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

C21H14Cl2N2O3 — CID 1338100

IUPAC3,4-dichloro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
SMILESCOc1ccc(-c2nc3cc(NC(=O)c4ccc(Cl)c(Cl)c4)ccc3o2)cc1
InChIInChI=1S/C21H14Cl2N2O3/c1-27-15-6-2-12(3-7-15)21-25-18-11-14(5-9-19(18)28-21)24-20(26)13-4-8-16(22)17(23)10-13/h2-11H,1H3,(H,24,26)
InChIKeyJIJGDLKBZCPQJO-UHFFFAOYSA-N
MW413.26 g/mol
LogP6.06
Rot. Bonds4

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

3,4-dichloro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide (PubChem CID 1338100) has the molecular formula C21H14Cl2N2O3 and a molecular weight of 413.26 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
PubChem CID1338100
Molecular FormulaC21H14Cl2N2O3
Molecular Weight413.26 g/mol
Exact Mass412.04
IUPAC Name3,4-dichloro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
SMILESCOc1ccc(-c2nc3cc(NC(=O)c4ccc(Cl)c(Cl)c4)ccc3o2)cc1
InChIInChI=1S/C21H14Cl2N2O3/c1-27-15-6-2-12(3-7-15)21-25-18-11-14(5-9-19(18)28-21)24-20(26)13-4-8-16(22)17(23)10-13/h2-11H,1H3,(H,24,26)
InChIKeyJIJGDLKBZCPQJO-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

3,4-dichloro-N-[4-[5-[(3,4-dichlorobenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]benzamide
CID 53356242
N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]pyridine-4-carboxamide
CID 25187792
4-methoxy-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5017384
N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 1146260
4-ethyl-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 29243131
4-methoxy-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)benzamide
CID 1326852
2,3,4,5,6-pentafluoro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 4135318
N-[4-[5-[(3,4-dimethoxybenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethoxybenzamide
CID 53356241
3-chloro-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 4672892
N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-(2-methylpropoxy)benzamide
CID 1015710
3,5-dimethoxy-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 17127524
N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-4-fluorobenzamide
CID 1338265

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide?
The IUPAC name of 3,4-dichloro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide (CID 1338100) is 3,4-dichloro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide is COc1ccc(-c2nc3cc(NC(=O)c4ccc(Cl)c(Cl)c4)ccc3o2)cc1.
What is the InChIKey of 3,4-dichloro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide?
The InChIKey is JIJGDLKBZCPQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O3/c1-27-15-6-2-12(3-7-15)21-25-18-11-14(5-9-19(18)28-21)24-20(26)13-4-8-16(22)17(23)10-13/h2-11H,1H3,(H,24,26).
What are the key properties of 3,4-dichloro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide?
3,4-dichloro-N-[2-(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 3,4-dichloro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide is sourced from PubChem (CID 1338100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).