4-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]benzamide

C23H19BrN2O3 — CID 3322598

IUPAC4-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]benzamide
SMILESCOc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H19BrN2O3/c1-13-10-18-21(11-14(13)2)29-23(26-18)16-6-9-20(28-3)19(12-16)25-22(27)15-4-7-17(24)8-5-15/h4-12H,1-3H3,(H,25,27)
InChIKeyCCUBWANUKKBMHO-UHFFFAOYSA-N
MW451.32 g/mol
LogP6.14
Rot. Bonds4

About 4-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]benzamide

4-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]benzamide (PubChem CID 3322598) has the molecular formula C23H19BrN2O3 and a molecular weight of 451.32 g/mol. Its IUPAC name is 4-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]benzamide
PubChem CID3322598
Molecular FormulaC23H19BrN2O3
Molecular Weight451.32 g/mol
Exact Mass450.06
IUPAC Name4-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]benzamide
SMILESCOc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H19BrN2O3/c1-13-10-18-21(11-14(13)2)29-23(26-18)16-6-9-20(28-3)19(12-16)25-22(27)15-4-7-17(24)8-5-15/h4-12H,1-3H3,(H,25,27)
InChIKeyCCUBWANUKKBMHO-UHFFFAOYSA-N
XLogP6.14
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.32
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-methoxy-3-nitrobenzamide
CID 3321295
3-bromo-N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-4-methoxybenzamide
CID 3327484
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-methylbenzamide
CID 2995461
N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3,4-dimethylbenzamide
CID 17092390
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-methoxybenzamide
CID 3161340
N-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-propan-2-ylbenzamide
CID 3815714
3-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide
CID 17092399
5-bromo-2-chloro-N-[2-chloro-5-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 2173612
2-(4-bromophenoxy)-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylpropanamide
CID 17092504
4-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 5254350
2-chloro-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide
CID 3323656
2-(4-bromophenoxy)-N-[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-methylpropanamide
CID 30307951

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]benzamide?
The IUPAC name of 4-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]benzamide (CID 3322598) is 4-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]benzamide.
What is the SMILES notation for 4-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]benzamide?
The canonical SMILES for 4-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]benzamide is COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]benzamide?
The InChIKey is CCUBWANUKKBMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O3/c1-13-10-18-21(11-14(13)2)29-23(26-18)16-6-9-20(28-3)19(12-16)25-22(27)15-4-7-17(24)8-5-15/h4-12H,1-3H3,(H,25,27).
What are the key properties of 4-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]benzamide?
4-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]benzamide has a molecular weight of 451.32 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]benzamide is sourced from PubChem (CID 3322598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).