[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-[4-(4-chlorophenoxy)anilino]-4-oxobutanoate

C28H23ClN2O5 — CID 17257741

IUPAC[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-[4-(4-chlorophenoxy)anilino]-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(=O)Nc1cccc2ccccc12)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H23ClN2O5/c29-20-8-12-22(13-9-20)36-23-14-10-21(11-15-23)30-26(32)16-17-28(34)35-18-27(33)31-25-7-3-5-19-4-1-2-6-24(19)25/h1-15H,16-18H2,(H,30,32)(H,31,33)
InChIKeyZRPKKOFUBXCXDU-UHFFFAOYSA-N
MW502.95 g/mol
LogP6.19
Rot. Bonds9

About [2-(naphthalen-1-ylamino)-2-oxoethyl] 4-[4-(4-chlorophenoxy)anilino]-4-oxobutanoate

[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-[4-(4-chlorophenoxy)anilino]-4-oxobutanoate (PubChem CID 17257741) has the molecular formula C28H23ClN2O5 and a molecular weight of 502.95 g/mol. Its IUPAC name is [2-(naphthalen-1-ylamino)-2-oxoethyl] 4-[4-(4-chlorophenoxy)anilino]-4-oxobutanoate.

Molecular Properties

Compound Name[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-[4-(4-chlorophenoxy)anilino]-4-oxobutanoate
PubChem CID17257741
Molecular FormulaC28H23ClN2O5
Molecular Weight502.95 g/mol
Exact Mass502.13
IUPAC Name[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-[4-(4-chlorophenoxy)anilino]-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(=O)Nc1cccc2ccccc12)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H23ClN2O5/c29-20-8-12-22(13-9-20)36-23-14-10-21(11-15-23)30-26(32)16-17-28(34)35-18-27(33)31-25-7-3-5-19-4-1-2-6-24(19)25/h1-15H,16-18H2,(H,30,32)(H,31,33)
InChIKeyZRPKKOFUBXCXDU-UHFFFAOYSA-N
XLogP6.19
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.95
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(naphthalen-1-ylamino)-2-oxoethyl] 4-[4-(4-chlorophenoxy)anilino]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-(4-phenoxyanilino)ethyl] 4-(2-chloroanilino)-4-oxobutanoate
CID 17257666
[2-(3-chloroanilino)-2-oxoethyl] 4-[4-(4-chlorophenoxy)anilino]-4-oxobutanoate
CID 17259148
[2-(2-methylanilino)-2-oxoethyl] 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate
CID 17261912
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-chlorobenzoate
CID 2629383
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-[4-(4-tert-butylphenoxy)anilino]-4-oxobutanoate
CID 17258860
[2-(3-methoxyanilino)-2-oxoethyl] 4-(4-chloroanilino)-4-oxobutanoate
CID 17257762
[2-(3,4-dichloroanilino)-2-oxoethyl] 5-(4-naphthalen-1-yloxyanilino)-5-oxopentanoate
CID 17260199
[2-(naphthalen-1-ylamino)-2-oxoethyl] propanoate
CID 2352930
N,N'-dinaphthalen-1-ylbutanediamide
CID 1346643
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 7147366
[2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209317
[2-(2,3-dichloroanilino)-2-oxoethyl] 4-(4-acetylanilino)-4-oxobutanoate
CID 17258736

Frequently Asked Questions

What is the IUPAC name of [2-(naphthalen-1-ylamino)-2-oxoethyl] 4-[4-(4-chlorophenoxy)anilino]-4-oxobutanoate?
The IUPAC name of [2-(naphthalen-1-ylamino)-2-oxoethyl] 4-[4-(4-chlorophenoxy)anilino]-4-oxobutanoate (CID 17257741) is [2-(naphthalen-1-ylamino)-2-oxoethyl] 4-[4-(4-chlorophenoxy)anilino]-4-oxobutanoate.
What is the SMILES notation for [2-(naphthalen-1-ylamino)-2-oxoethyl] 4-[4-(4-chlorophenoxy)anilino]-4-oxobutanoate?
The canonical SMILES for [2-(naphthalen-1-ylamino)-2-oxoethyl] 4-[4-(4-chlorophenoxy)anilino]-4-oxobutanoate is O=C(CCC(=O)OCC(=O)Nc1cccc2ccccc12)Nc1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of [2-(naphthalen-1-ylamino)-2-oxoethyl] 4-[4-(4-chlorophenoxy)anilino]-4-oxobutanoate?
The InChIKey is ZRPKKOFUBXCXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN2O5/c29-20-8-12-22(13-9-20)36-23-14-10-21(11-15-23)30-26(32)16-17-28(34)35-18-27(33)31-25-7-3-5-19-4-1-2-6-24(19)25/h1-15H,16-18H2,(H,30,32)(H,31,33).
What are the key properties of [2-(naphthalen-1-ylamino)-2-oxoethyl] 4-[4-(4-chlorophenoxy)anilino]-4-oxobutanoate?
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-[4-(4-chlorophenoxy)anilino]-4-oxobutanoate has a molecular weight of 502.95 g/mol, XLogP of 6.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(naphthalen-1-ylamino)-2-oxoethyl] 4-[4-(4-chlorophenoxy)anilino]-4-oxobutanoate is sourced from PubChem (CID 17257741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).