2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]acetamide

C21H19BrClNO4 — CID 28676626

IUPAC2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]acetamide
SMILESCc1cc(C)c(OCC(=O)Nc2ccc(-c3ccc(CO)o3)c(Cl)c2)c(Br)c1
InChIInChI=1S/C21H19BrClNO4/c1-12-7-13(2)21(17(22)8-12)27-11-20(26)24-14-3-5-16(18(23)9-14)19-6-4-15(10-25)28-19/h3-9,25H,10-11H2,1-2H3,(H,24,26)
InChIKeyCKAYMTVUNIOPEZ-UHFFFAOYSA-N
MW464.74 g/mol
LogP5.49
Rot. Bonds6

About 2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]acetamide

2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]acetamide (PubChem CID 28676626) has the molecular formula C21H19BrClNO4 and a molecular weight of 464.74 g/mol. Its IUPAC name is 2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]acetamide
PubChem CID28676626
Molecular FormulaC21H19BrClNO4
Molecular Weight464.74 g/mol
Exact Mass463.02
IUPAC Name2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]acetamide
SMILESCc1cc(C)c(OCC(=O)Nc2ccc(-c3ccc(CO)o3)c(Cl)c2)c(Br)c1
InChIInChI=1S/C21H19BrClNO4/c1-12-7-13(2)21(17(22)8-12)27-11-20(26)24-14-3-5-16(18(23)9-14)19-6-4-15(10-25)28-19/h3-9,25H,10-11H2,1-2H3,(H,24,26)
InChIKeyCKAYMTVUNIOPEZ-UHFFFAOYSA-N
XLogP5.49
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.74
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]acetamide with MolForge

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Related Compounds

N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 43866259
2-(2-chloro-4,6-dimethylphenoxy)-N-[3-[5-(hydroxymethyl)furan-2-yl]phenyl]acetamide
CID 28676510
3-bromo-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-ethoxybenzamide
CID 28673589
2-(4-ethylphenoxy)-N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]acetamide
CID 28675840
2-(2-bromo-4,6-dimethylphenoxy)-N-(2,4-dichlorophenyl)acetamide
CID 23909609
N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-(4-ethylphenoxy)acetamide
CID 28675834
2-(2-bromo-4,6-dimethylphenoxy)-N-(5-chloro-2-methylphenyl)acetamide
CID 5169100
N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-2-(4-methoxyphenoxy)acetamide
CID 28676973
N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]acetamide
CID 25239380
2-(4-chloro-2,6-dimethylphenoxy)-N-(3-chloro-4-methylphenyl)acetamide
CID 7900401
N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 28669866
N-(2-benzyl-1,3-benzoxazol-5-yl)-2-(2-bromo-4,6-dimethylphenoxy)acetamide
CID 17163260

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]acetamide?
The IUPAC name of 2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]acetamide (CID 28676626) is 2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]acetamide.
What is the SMILES notation for 2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]acetamide?
The canonical SMILES for 2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]acetamide is Cc1cc(C)c(OCC(=O)Nc2ccc(-c3ccc(CO)o3)c(Cl)c2)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]acetamide?
The InChIKey is CKAYMTVUNIOPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClNO4/c1-12-7-13(2)21(17(22)8-12)27-11-20(26)24-14-3-5-16(18(23)9-14)19-6-4-15(10-25)28-19/h3-9,25H,10-11H2,1-2H3,(H,24,26).
What are the key properties of 2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]acetamide?
2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]acetamide has a molecular weight of 464.74 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]acetamide is sourced from PubChem (CID 28676626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).