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

C18H19Br2NO3 — CID 127050521

IUPACN-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]propanamide
SMILESCCC(=O)Nc1cc(Br)c(Oc2ccc(O)c(C(C)C)c2)c(Br)c1
InChIInChI=1S/C18H19Br2NO3/c1-4-17(23)21-11-7-14(19)18(15(20)8-11)24-12-5-6-16(22)13(9-12)10(2)3/h5-10,22H,4H2,1-3H3,(H,21,23)
InChIKeyHKNBFPCJBMVGFS-UHFFFAOYSA-N
MW457.16 g/mol
LogP6.18
Rot. Bonds5

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

N-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]propanamide (PubChem CID 127050521) has the molecular formula C18H19Br2NO3 and a molecular weight of 457.16 g/mol. Its IUPAC name is N-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]propanamide.

Molecular Properties

Compound NameN-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]propanamide
PubChem CID127050521
Molecular FormulaC18H19Br2NO3
Molecular Weight457.16 g/mol
Exact Mass454.97
IUPAC NameN-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]propanamide
SMILESCCC(=O)Nc1cc(Br)c(Oc2ccc(O)c(C(C)C)c2)c(Br)c1
InChIInChI=1S/C18H19Br2NO3/c1-4-17(23)21-11-7-14(19)18(15(20)8-11)24-12-5-6-16(22)13(9-12)10(2)3/h5-10,22H,4H2,1-3H3,(H,21,23)
InChIKeyHKNBFPCJBMVGFS-UHFFFAOYSA-N
XLogP6.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.16
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Eprotirome
CID 10299876
N-[3,5-Dibromo-4-(4-hydroxy-3-isopropyl-phenoxy)-phenyl]-oxalamic acid
CID 9826109
N-[3,5-Dibromo-4-(4-hydroxy-3-isopropyl-phenoxy)-phenyl]-N''-methyl-oxalamide
CID 9870015
N-[3,5-Dibromo-4-(4-hydroxy-3-isopropyl-phenoxy)-phenyl]-oxalamide
CID 9956437
3-[[6-bromo-7-(4-hydroxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
CID 10216950
[3,5-Dibromo-4-(4''-hydroxy-3''-isopropylphenoxy)phenylamino]methylphosphonic Acid
CID 11999783
3-[[3-Bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]amino]-3-oxopropanoic acid
CID 70683843
4-[3,5-Dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-4-oxobutanoic acid
CID 10164000
4-(4-Amino-2,6-dibromophenoxy)-2-isopropylphenol
CID 12150432
Ethyl 3-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-oxopropanoate
CID 12150433
N-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetamide
CID 127050114
Ethyl 4-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-4-oxobutanoate
CID 127051603

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]propanamide?
The IUPAC name of N-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]propanamide (CID 127050521) is N-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]propanamide.
What is the SMILES notation for N-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]propanamide?
The canonical SMILES for N-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]propanamide is CCC(=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]propanamide?
The InChIKey is HKNBFPCJBMVGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Br2NO3/c1-4-17(23)21-11-7-14(19)18(15(20)8-11)24-12-5-6-16(22)13(9-12)10(2)3/h5-10,22H,4H2,1-3H3,(H,21,23).
What are the key properties of N-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]propanamide?
N-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]propanamide has a molecular weight of 457.16 g/mol, XLogP of 6.18, 5 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]propanamide is sourced from PubChem (CID 127050521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).