2-(4-bromophenoxy)-2-methyl-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]propanamide

C26H25BrN2O6 — CID 17163406

IUPAC2-(4-bromophenoxy)-2-methyl-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]propanamide
SMILESCOc1cc(-c2nc3cc(NC(=O)C(C)(C)Oc4ccc(Br)cc4)ccc3o2)cc(OC)c1OC
InChIInChI=1S/C26H25BrN2O6/c1-26(2,35-18-9-6-16(27)7-10-18)25(30)28-17-8-11-20-19(14-17)29-24(34-20)15-12-21(31-3)23(33-5)22(13-15)32-4/h6-14H,1-5H3,(H,28,30)
InChIKeyNBGHPEBNAUFZNE-UHFFFAOYSA-N
MW541.40 g/mol
LogP6.08
Rot. Bonds8

About 2-(4-bromophenoxy)-2-methyl-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]propanamide

2-(4-bromophenoxy)-2-methyl-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]propanamide (PubChem CID 17163406) has the molecular formula C26H25BrN2O6 and a molecular weight of 541.40 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-2-methyl-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]propanamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-2-methyl-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]propanamide
PubChem CID17163406
Molecular FormulaC26H25BrN2O6
Molecular Weight541.40 g/mol
Exact Mass540.09
IUPAC Name2-(4-bromophenoxy)-2-methyl-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]propanamide
SMILESCOc1cc(-c2nc3cc(NC(=O)C(C)(C)Oc4ccc(Br)cc4)ccc3o2)cc(OC)c1OC
InChIInChI=1S/C26H25BrN2O6/c1-26(2,35-18-9-6-16(27)7-10-18)25(30)28-17-8-11-20-19(14-17)29-24(34-20)15-12-21(31-3)23(33-5)22(13-15)32-4/h6-14H,1-5H3,(H,28,30)
InChIKeyNBGHPEBNAUFZNE-UHFFFAOYSA-N
XLogP6.08
TPSA92.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.40
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-chlorophenoxy)-2-methyl-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]propanamide
CID 17163407
2-(4-bromophenoxy)-2-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide
CID 17098762
2-(4-bromophenoxy)-2-methyl-N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]propanamide
CID 17313544
2-(4-bromophenoxy)-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-2-methylpropanamide
CID 17274584
2-(4-bromophenoxy)-N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-methylpropanamide
CID 43902672
2-(4-bromophenoxy)-N-[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-methylpropanamide
CID 30307951
2-(4-bromophenoxy)-N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-methylpropanamide
CID 43902670
2-(4-tert-butylphenoxy)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-methylpropanamide
CID 17274732
2-(4-chlorophenoxy)-2-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide
CID 1256741
5-bromo-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide
CID 17163361
2-(4-chlorophenoxy)-N-[2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]-2-methylpropanamide
CID 17110968
5-bromo-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]naphthalene-1-carboxamide
CID 17163354

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-2-methyl-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]propanamide?
The IUPAC name of 2-(4-bromophenoxy)-2-methyl-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]propanamide (CID 17163406) is 2-(4-bromophenoxy)-2-methyl-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]propanamide.
What is the SMILES notation for 2-(4-bromophenoxy)-2-methyl-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]propanamide?
The canonical SMILES for 2-(4-bromophenoxy)-2-methyl-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]propanamide is COc1cc(-c2nc3cc(NC(=O)C(C)(C)Oc4ccc(Br)cc4)ccc3o2)cc(OC)c1OC.
What is the InChIKey of 2-(4-bromophenoxy)-2-methyl-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]propanamide?
The InChIKey is NBGHPEBNAUFZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN2O6/c1-26(2,35-18-9-6-16(27)7-10-18)25(30)28-17-8-11-20-19(14-17)29-24(34-20)15-12-21(31-3)23(33-5)22(13-15)32-4/h6-14H,1-5H3,(H,28,30).
What are the key properties of 2-(4-bromophenoxy)-2-methyl-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]propanamide?
2-(4-bromophenoxy)-2-methyl-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]propanamide has a molecular weight of 541.40 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-2-methyl-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]propanamide is sourced from PubChem (CID 17163406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).