[4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-[4-(3,4-dimethylphenoxy)anilino]-4-oxobutanoate

C28H27Cl2NO5 — CID 3615540

IUPAC[4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-[4-(3,4-dimethylphenoxy)anilino]-4-oxobutanoate
SMILESCc1ccc(Oc2ccc(NC(=O)CCC(=O)OC(CCCl)C(=O)c3ccc(Cl)cc3)cc2)cc1C
InChIInChI=1S/C28H27Cl2NO5/c1-18-3-10-24(17-19(18)2)35-23-11-8-22(9-12-23)31-26(32)13-14-27(33)36-25(15-16-29)28(34)20-4-6-21(30)7-5-20/h3-12,17,25H,13-16H2,1-2H3,(H,31,32)
InChIKeyIZKXGNVXYYJYOT-UHFFFAOYSA-N
MW528.43 g/mol
LogP6.89
Rot. Bonds11

About [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-[4-(3,4-dimethylphenoxy)anilino]-4-oxobutanoate

[4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-[4-(3,4-dimethylphenoxy)anilino]-4-oxobutanoate (PubChem CID 3615540) has the molecular formula C28H27Cl2NO5 and a molecular weight of 528.43 g/mol. Its IUPAC name is [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-[4-(3,4-dimethylphenoxy)anilino]-4-oxobutanoate.

Molecular Properties

Compound Name[4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-[4-(3,4-dimethylphenoxy)anilino]-4-oxobutanoate
PubChem CID3615540
Molecular FormulaC28H27Cl2NO5
Molecular Weight528.43 g/mol
Exact Mass527.13
IUPAC Name[4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-[4-(3,4-dimethylphenoxy)anilino]-4-oxobutanoate
SMILESCc1ccc(Oc2ccc(NC(=O)CCC(=O)OC(CCCl)C(=O)c3ccc(Cl)cc3)cc2)cc1C
InChIInChI=1S/C28H27Cl2NO5/c1-18-3-10-24(17-19(18)2)35-23-11-8-22(9-12-23)31-26(32)13-14-27(33)36-25(15-16-29)28(34)20-4-6-21(30)7-5-20/h3-12,17,25H,13-16H2,1-2H3,(H,31,32)
InChIKeyIZKXGNVXYYJYOT-UHFFFAOYSA-N
XLogP6.89
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.43
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-[4-(2,5-dimethylphenoxy)anilino]-4-oxobutanoate
CID 5192141
[(2R)-4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate
CID 124579497
[4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate
CID 19644711
[2-(4-bromo-3-chloroanilino)-2-oxoethyl] 4-[4-(3,4-dimethylphenoxy)anilino]-4-oxobutanoate
CID 17258014
2-chloro-N-[4-(4-chlorophenoxy)phenyl]acetamide
CID 2782070
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-[[4-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate
CID 40736197
[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-(4-methylanilino)-4-oxobutanoate
CID 3675096
3-chloro-N-[4-(4-methylphenoxy)phenyl]propanamide
CID 43168007
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750926
(1-oxo-1-phenylbutan-2-yl) 5-[4-(2,6-dimethylphenoxy)anilino]-5-oxopentanoate
CID 4305736
1-(4-chlorophenyl)-2-(3,4-dimethylphenoxy)propan-1-one
CID 43412314
2-(4-chlorophenyl)-N-[4-(3-methylphenoxy)phenyl]acetamide
CID 5085866

Frequently Asked Questions

What is the IUPAC name of [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-[4-(3,4-dimethylphenoxy)anilino]-4-oxobutanoate?
The IUPAC name of [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-[4-(3,4-dimethylphenoxy)anilino]-4-oxobutanoate (CID 3615540) is [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-[4-(3,4-dimethylphenoxy)anilino]-4-oxobutanoate.
What is the SMILES notation for [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-[4-(3,4-dimethylphenoxy)anilino]-4-oxobutanoate?
The canonical SMILES for [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-[4-(3,4-dimethylphenoxy)anilino]-4-oxobutanoate is Cc1ccc(Oc2ccc(NC(=O)CCC(=O)OC(CCCl)C(=O)c3ccc(Cl)cc3)cc2)cc1C.
What is the InChIKey of [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-[4-(3,4-dimethylphenoxy)anilino]-4-oxobutanoate?
The InChIKey is IZKXGNVXYYJYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2NO5/c1-18-3-10-24(17-19(18)2)35-23-11-8-22(9-12-23)31-26(32)13-14-27(33)36-25(15-16-29)28(34)20-4-6-21(30)7-5-20/h3-12,17,25H,13-16H2,1-2H3,(H,31,32).
What are the key properties of [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-[4-(3,4-dimethylphenoxy)anilino]-4-oxobutanoate?
[4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-[4-(3,4-dimethylphenoxy)anilino]-4-oxobutanoate has a molecular weight of 528.43 g/mol, XLogP of 6.89, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-[4-(3,4-dimethylphenoxy)anilino]-4-oxobutanoate is sourced from PubChem (CID 3615540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).