[2-(3,4-dichloroanilino)-2-oxoethyl] 5-(4-naphthalen-1-yloxyanilino)-5-oxopentanoate

C29H24Cl2N2O5 — CID 17260199

IUPAC[2-(3,4-dichloroanilino)-2-oxoethyl] 5-(4-naphthalen-1-yloxyanilino)-5-oxopentanoate
SMILESO=C(CCCC(=O)OCC(=O)Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Oc2cccc3ccccc23)cc1
InChIInChI=1S/C29H24Cl2N2O5/c30-24-16-13-21(17-25(24)31)33-28(35)18-37-29(36)10-4-9-27(34)32-20-11-14-22(15-12-20)38-26-8-3-6-19-5-1-2-7-23(19)26/h1-3,5-8,11-17H,4,9-10,18H2,(H,32,34)(H,33,35)
InChIKeyBZAAELZKXQFYKY-UHFFFAOYSA-N
MW551.43 g/mol
LogP7.23
Rot. Bonds10

About [2-(3,4-dichloroanilino)-2-oxoethyl] 5-(4-naphthalen-1-yloxyanilino)-5-oxopentanoate

[2-(3,4-dichloroanilino)-2-oxoethyl] 5-(4-naphthalen-1-yloxyanilino)-5-oxopentanoate (PubChem CID 17260199) has the molecular formula C29H24Cl2N2O5 and a molecular weight of 551.43 g/mol. Its IUPAC name is [2-(3,4-dichloroanilino)-2-oxoethyl] 5-(4-naphthalen-1-yloxyanilino)-5-oxopentanoate.

Molecular Properties

Compound Name[2-(3,4-dichloroanilino)-2-oxoethyl] 5-(4-naphthalen-1-yloxyanilino)-5-oxopentanoate
PubChem CID17260199
Molecular FormulaC29H24Cl2N2O5
Molecular Weight551.43 g/mol
Exact Mass550.11
IUPAC Name[2-(3,4-dichloroanilino)-2-oxoethyl] 5-(4-naphthalen-1-yloxyanilino)-5-oxopentanoate
SMILESO=C(CCCC(=O)OCC(=O)Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Oc2cccc3ccccc23)cc1
InChIInChI=1S/C29H24Cl2N2O5/c30-24-16-13-21(17-25(24)31)33-28(35)18-37-29(36)10-4-9-27(34)32-20-11-14-22(15-12-20)38-26-8-3-6-19-5-1-2-7-23(19)26/h1-3,5-8,11-17H,4,9-10,18H2,(H,32,34)(H,33,35)
InChIKeyBZAAELZKXQFYKY-UHFFFAOYSA-N
XLogP7.23
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.43
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_B(4)', 'substructure': 'N/A'}

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Related Compounds

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-[4-(2-chlorophenoxy)anilino]-5-oxopentanoate
CID 17258649
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-[4-(4-chlorophenoxy)anilino]-4-oxobutanoate
CID 17257741
[2-(3-methoxyanilino)-2-oxoethyl] 5-(3-chloro-4-methylanilino)-5-oxopentanoate
CID 17261857
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoate
CID 17261729
[2-(2,4-dimethylanilino)-2-oxoethyl] 5-[4-(2-methoxyphenoxy)anilino]-5-oxopentanoate
CID 17388477
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-[4-(2-methoxyphenoxy)anilino]-5-oxopentanoate
CID 17258530
[2-(3-chloroanilino)-2-oxoethyl] 4-[4-(4-chlorophenoxy)anilino]-4-oxobutanoate
CID 17259148
4-(2-aminophenoxy)-N-(3,4-dichlorophenyl)butanamide
CID 84553809
N-(3,4-dichlorophenyl)-2-(4-phenoxyphenoxy)acetamide
CID 2319916
N-(4-isoquinolin-5-yloxyphenyl)-2-phenoxyacetamide
CID 11372136
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate
CID 17259504
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-(2-chloroanilino)-4-oxobutanoate
CID 17257666

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichloroanilino)-2-oxoethyl] 5-(4-naphthalen-1-yloxyanilino)-5-oxopentanoate?
The IUPAC name of [2-(3,4-dichloroanilino)-2-oxoethyl] 5-(4-naphthalen-1-yloxyanilino)-5-oxopentanoate (CID 17260199) is [2-(3,4-dichloroanilino)-2-oxoethyl] 5-(4-naphthalen-1-yloxyanilino)-5-oxopentanoate.
What is the SMILES notation for [2-(3,4-dichloroanilino)-2-oxoethyl] 5-(4-naphthalen-1-yloxyanilino)-5-oxopentanoate?
The canonical SMILES for [2-(3,4-dichloroanilino)-2-oxoethyl] 5-(4-naphthalen-1-yloxyanilino)-5-oxopentanoate is O=C(CCCC(=O)OCC(=O)Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Oc2cccc3ccccc23)cc1.
What is the InChIKey of [2-(3,4-dichloroanilino)-2-oxoethyl] 5-(4-naphthalen-1-yloxyanilino)-5-oxopentanoate?
The InChIKey is BZAAELZKXQFYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2N2O5/c30-24-16-13-21(17-25(24)31)33-28(35)18-37-29(36)10-4-9-27(34)32-20-11-14-22(15-12-20)38-26-8-3-6-19-5-1-2-7-23(19)26/h1-3,5-8,11-17H,4,9-10,18H2,(H,32,34)(H,33,35).
What are the key properties of [2-(3,4-dichloroanilino)-2-oxoethyl] 5-(4-naphthalen-1-yloxyanilino)-5-oxopentanoate?
[2-(3,4-dichloroanilino)-2-oxoethyl] 5-(4-naphthalen-1-yloxyanilino)-5-oxopentanoate has a molecular weight of 551.43 g/mol, XLogP of 7.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichloroanilino)-2-oxoethyl] 5-(4-naphthalen-1-yloxyanilino)-5-oxopentanoate is sourced from PubChem (CID 17260199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).