[4-[2-[4-(4-chlorophenoxy)-N-pentanoylanilino]acetyl]phenyl] acetate

C27H26ClNO5 — CID 66919878

IUPAC[4-[2-[4-(4-chlorophenoxy)-N-pentanoylanilino]acetyl]phenyl] acetate
SMILESCCCCC(=O)N(CC(=O)c1ccc(OC(C)=O)cc1)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H26ClNO5/c1-3-4-5-27(32)29(18-26(31)20-6-12-23(13-7-20)33-19(2)30)22-10-16-25(17-11-22)34-24-14-8-21(28)9-15-24/h6-17H,3-5,18H2,1-2H3
InChIKeyQCQMWSQKJVEZCO-UHFFFAOYSA-N
MW479.96 g/mol
LogP6.46
Rot. Bonds10

About [4-[2-[4-(4-chlorophenoxy)-N-pentanoylanilino]acetyl]phenyl] acetate

[4-[2-[4-(4-chlorophenoxy)-N-pentanoylanilino]acetyl]phenyl] acetate (PubChem CID 66919878) has the molecular formula C27H26ClNO5 and a molecular weight of 479.96 g/mol. Its IUPAC name is [4-[2-[4-(4-chlorophenoxy)-N-pentanoylanilino]acetyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-[4-(4-chlorophenoxy)-N-pentanoylanilino]acetyl]phenyl] acetate
PubChem CID66919878
Molecular FormulaC27H26ClNO5
Molecular Weight479.96 g/mol
Exact Mass479.15
IUPAC Name[4-[2-[4-(4-chlorophenoxy)-N-pentanoylanilino]acetyl]phenyl] acetate
SMILESCCCCC(=O)N(CC(=O)c1ccc(OC(C)=O)cc1)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H26ClNO5/c1-3-4-5-27(32)29(18-26(31)20-6-12-23(13-7-20)33-19(2)30)22-10-16-25(17-11-22)34-24-14-8-21(28)9-15-24/h6-17H,3-5,18H2,1-2H3
InChIKeyQCQMWSQKJVEZCO-UHFFFAOYSA-N
XLogP6.46
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.96
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-N-octanoylanilino)acetic acid
CID 60826659
(4-chlorophenyl) acetate
CID 13410
(4-chlorophenyl) pentanoate
CID 532709
3-(4-chloro-N-pentanoylanilino)-2-methylpropanoic acid
CID 82320934
1-[4-(4-octadecanoylphenoxy)phenyl]octadecan-1-one
CID 71345622
2-[4-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid
CID 61159949
[4-(4-acetylphenoxy)phenyl] acetate
CID 86194882
[4-(4-chlorophenoxy)phenyl] ethyl carbonate
CID 146594129
5-(4-chloro-N-ethylanilino)-5-oxopentanoic acid
CID 59823928
1-(4-chlorophenyl)octadecan-1-one
CID 3660100
1-(4-chlorophenyl)heptan-1-one
CID 12510889
methyl 3-[4-(4-chlorophenoxy)phenyl]-3-oxopropanoate
CID 166949308

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(4-chlorophenoxy)-N-pentanoylanilino]acetyl]phenyl] acetate?
The IUPAC name of [4-[2-[4-(4-chlorophenoxy)-N-pentanoylanilino]acetyl]phenyl] acetate (CID 66919878) is [4-[2-[4-(4-chlorophenoxy)-N-pentanoylanilino]acetyl]phenyl] acetate.
What is the SMILES notation for [4-[2-[4-(4-chlorophenoxy)-N-pentanoylanilino]acetyl]phenyl] acetate?
The canonical SMILES for [4-[2-[4-(4-chlorophenoxy)-N-pentanoylanilino]acetyl]phenyl] acetate is CCCCC(=O)N(CC(=O)c1ccc(OC(C)=O)cc1)c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-[2-[4-(4-chlorophenoxy)-N-pentanoylanilino]acetyl]phenyl] acetate?
The InChIKey is QCQMWSQKJVEZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO5/c1-3-4-5-27(32)29(18-26(31)20-6-12-23(13-7-20)33-19(2)30)22-10-16-25(17-11-22)34-24-14-8-21(28)9-15-24/h6-17H,3-5,18H2,1-2H3.
What are the key properties of [4-[2-[4-(4-chlorophenoxy)-N-pentanoylanilino]acetyl]phenyl] acetate?
[4-[2-[4-(4-chlorophenoxy)-N-pentanoylanilino]acetyl]phenyl] acetate has a molecular weight of 479.96 g/mol, XLogP of 6.46, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(4-chlorophenoxy)-N-pentanoylanilino]acetyl]phenyl] acetate is sourced from PubChem (CID 66919878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).