N-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetamide

C17H17Br2NO3 — CID 127050114

IUPACN-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetamide
SMILESCC(=O)Nc1cc(Br)c(Oc2ccc(O)c(C(C)C)c2)c(Br)c1
InChIInChI=1S/C17H17Br2NO3/c1-9(2)13-8-12(4-5-16(13)22)23-17-14(18)6-11(7-15(17)19)20-10(3)21/h4-9,22H,1-3H3,(H,20,21)
InChIKeyYXQSFXPKCKXYNH-UHFFFAOYSA-N
MW443.14 g/mol
LogP5.79
Rot. Bonds4

About N-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetamide

N-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetamide (PubChem CID 127050114) has the molecular formula C17H17Br2NO3 and a molecular weight of 443.14 g/mol. Its IUPAC name is N-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetamide
PubChem CID127050114
Molecular FormulaC17H17Br2NO3
Molecular Weight443.14 g/mol
Exact Mass440.96
IUPAC NameN-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetamide
SMILESCC(=O)Nc1cc(Br)c(Oc2ccc(O)c(C(C)C)c2)c(Br)c1
InChIInChI=1S/C17H17Br2NO3/c1-9(2)13-8-12(4-5-16(13)22)23-17-14(18)6-11(7-15(17)19)20-10(3)21/h4-9,22H,1-3H3,(H,20,21)
InChIKeyYXQSFXPKCKXYNH-UHFFFAOYSA-N
XLogP5.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.14
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetamide?
The IUPAC name of N-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetamide (CID 127050114) is N-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetamide.
What is the SMILES notation for N-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetamide?
The canonical SMILES for N-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetamide is CC(=O)Nc1cc(Br)c(Oc2ccc(O)c(C(C)C)c2)c(Br)c1.
What is the InChIKey of N-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetamide?
The InChIKey is YXQSFXPKCKXYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2NO3/c1-9(2)13-8-12(4-5-16(13)22)23-17-14(18)6-11(7-15(17)19)20-10(3)21/h4-9,22H,1-3H3,(H,20,21).
What are the key properties of N-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetamide?
N-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetamide has a molecular weight of 443.14 g/mol, XLogP of 5.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetamide is sourced from PubChem (CID 127050114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).