ethyl 4-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-4-oxobutanoate

C21H23Br2NO5 — CID 127051603

IUPACethyl 4-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1cc(Br)c(Oc2ccc(O)c(C(C)C)c2)c(Br)c1
InChIInChI=1S/C21H23Br2NO5/c1-4-28-20(27)8-7-19(26)24-13-9-16(22)21(17(23)10-13)29-14-5-6-18(25)15(11-14)12(2)3/h5-6,9-12,25H,4,7-8H2,1-3H3,(H,24,26)
InChIKeyYZVBHCBSKUEZNE-UHFFFAOYSA-N
MW529.23 g/mol
LogP6.11
Rot. Bonds8

About ethyl 4-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-4-oxobutanoate

ethyl 4-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-4-oxobutanoate (PubChem CID 127051603) has the molecular formula C21H23Br2NO5 and a molecular weight of 529.23 g/mol. Its IUPAC name is ethyl 4-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-4-oxobutanoate
PubChem CID127051603
Molecular FormulaC21H23Br2NO5
Molecular Weight529.23 g/mol
Exact Mass526.99
IUPAC Nameethyl 4-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1cc(Br)c(Oc2ccc(O)c(C(C)C)c2)c(Br)c1
InChIInChI=1S/C21H23Br2NO5/c1-4-28-20(27)8-7-19(26)24-13-9-16(22)21(17(23)10-13)29-14-5-6-18(25)15(11-14)12(2)3/h5-6,9-12,25H,4,7-8H2,1-3H3,(H,24,26)
InChIKeyYZVBHCBSKUEZNE-UHFFFAOYSA-N
XLogP6.11
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.23
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-4-oxobutanoate (CID 127051603) is ethyl 4-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1cc(Br)c(Oc2ccc(O)c(C(C)C)c2)c(Br)c1.
What is the InChIKey of ethyl 4-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-4-oxobutanoate?
The InChIKey is YZVBHCBSKUEZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Br2NO5/c1-4-28-20(27)8-7-19(26)24-13-9-16(22)21(17(23)10-13)29-14-5-6-18(25)15(11-14)12(2)3/h5-6,9-12,25H,4,7-8H2,1-3H3,(H,24,26).
What are the key properties of ethyl 4-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-4-oxobutanoate?
ethyl 4-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-4-oxobutanoate has a molecular weight of 529.23 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-4-oxobutanoate is sourced from PubChem (CID 127051603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).