[2-(4-bromophenyl)-2-oxoethyl] 4-[4-(2,3-dimethylphenoxy)anilino]-4-oxobutanoate

C26H24BrNO5 — CID 3791677

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 4-[4-(2,3-dimethylphenoxy)anilino]-4-oxobutanoate
SMILESCc1cccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)c3ccc(Br)cc3)cc2)c1C
InChIInChI=1S/C26H24BrNO5/c1-17-4-3-5-24(18(17)2)33-22-12-10-21(11-13-22)28-25(30)14-15-26(31)32-16-23(29)19-6-8-20(27)9-7-19/h3-13H,14-16H2,1-2H3,(H,28,30)
InChIKeyPOVQCIDBVOHZJG-UHFFFAOYSA-N
MW510.38 g/mol
LogP6.00
Rot. Bonds9

About [2-(4-bromophenyl)-2-oxoethyl] 4-[4-(2,3-dimethylphenoxy)anilino]-4-oxobutanoate

[2-(4-bromophenyl)-2-oxoethyl] 4-[4-(2,3-dimethylphenoxy)anilino]-4-oxobutanoate (PubChem CID 3791677) has the molecular formula C26H24BrNO5 and a molecular weight of 510.38 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 4-[4-(2,3-dimethylphenoxy)anilino]-4-oxobutanoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 4-[4-(2,3-dimethylphenoxy)anilino]-4-oxobutanoate
PubChem CID3791677
Molecular FormulaC26H24BrNO5
Molecular Weight510.38 g/mol
Exact Mass509.08
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 4-[4-(2,3-dimethylphenoxy)anilino]-4-oxobutanoate
SMILESCc1cccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)c3ccc(Br)cc3)cc2)c1C
InChIInChI=1S/C26H24BrNO5/c1-17-4-3-5-24(18(17)2)33-22-12-10-21(11-13-22)28-25(30)14-15-26(31)32-16-23(29)19-6-8-20(27)9-7-19/h3-13H,14-16H2,1-2H3,(H,28,30)
InChIKeyPOVQCIDBVOHZJG-UHFFFAOYSA-N
XLogP6.00
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.38
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 4-[4-(2,3-dimethylphenoxy)anilino]-4-oxobutanoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 4-[4-(2,3-dimethylphenoxy)anilino]-4-oxobutanoate (CID 3791677) is [2-(4-bromophenyl)-2-oxoethyl] 4-[4-(2,3-dimethylphenoxy)anilino]-4-oxobutanoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 4-[4-(2,3-dimethylphenoxy)anilino]-4-oxobutanoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 4-[4-(2,3-dimethylphenoxy)anilino]-4-oxobutanoate is Cc1cccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)c3ccc(Br)cc3)cc2)c1C.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 4-[4-(2,3-dimethylphenoxy)anilino]-4-oxobutanoate?
The InChIKey is POVQCIDBVOHZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrNO5/c1-17-4-3-5-24(18(17)2)33-22-12-10-21(11-13-22)28-25(30)14-15-26(31)32-16-23(29)19-6-8-20(27)9-7-19/h3-13H,14-16H2,1-2H3,(H,28,30).
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 4-[4-(2,3-dimethylphenoxy)anilino]-4-oxobutanoate?
[2-(4-bromophenyl)-2-oxoethyl] 4-[4-(2,3-dimethylphenoxy)anilino]-4-oxobutanoate has a molecular weight of 510.38 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 4-[4-(2,3-dimethylphenoxy)anilino]-4-oxobutanoate is sourced from PubChem (CID 3791677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).