[5-chloro-2-(2,4-dichlorophenoxy)phenyl] 4-amino-4-oxobutanoate

C16H12Cl3NO4 — CID 44576958

IUPAC[5-chloro-2-(2,4-dichlorophenoxy)phenyl] 4-amino-4-oxobutanoate
SMILESNC(=O)CCC(=O)Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H12Cl3NO4/c17-9-1-3-12(11(19)7-9)23-13-4-2-10(18)8-14(13)24-16(22)6-5-15(20)21/h1-4,7-8H,5-6H2,(H2,20,21)
InChIKeyXGQWLKAWFZWHFN-UHFFFAOYSA-N
MW388.63 g/mol
LogP4.61
Rot. Bonds6

About [5-chloro-2-(2,4-dichlorophenoxy)phenyl] 4-amino-4-oxobutanoate

[5-chloro-2-(2,4-dichlorophenoxy)phenyl] 4-amino-4-oxobutanoate (PubChem CID 44576958) has the molecular formula C16H12Cl3NO4 and a molecular weight of 388.63 g/mol. Its IUPAC name is [5-chloro-2-(2,4-dichlorophenoxy)phenyl] 4-amino-4-oxobutanoate.

Molecular Properties

Compound Name[5-chloro-2-(2,4-dichlorophenoxy)phenyl] 4-amino-4-oxobutanoate
PubChem CID44576958
Molecular FormulaC16H12Cl3NO4
Molecular Weight388.63 g/mol
Exact Mass386.98
IUPAC Name[5-chloro-2-(2,4-dichlorophenoxy)phenyl] 4-amino-4-oxobutanoate
SMILESNC(=O)CCC(=O)Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H12Cl3NO4/c17-9-1-3-12(11(19)7-9)23-13-4-2-10(18)8-14(13)24-16(22)6-5-15(20)21/h1-4,7-8H,5-6H2,(H2,20,21)
InChIKeyXGQWLKAWFZWHFN-UHFFFAOYSA-N
XLogP4.61
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.63
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2,4-dichlorophenyl) pentanedioate
CID 91739168
10-O-(2,4-dichlorophenyl) 1-O-propyl decanedioate
CID 91736263
[5-chloro-2-(2,4-dichlorophenoxy)phenyl] 5-chloro-2,2-dimethyl-5-oxopentanoate
CID 88685334
(2R)-2-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]propanoic acid
CID 124566804
2-[5-chloro-2-(2,4-dichlorophenoxy)phenyl]acetic acid
CID 13409359
2-amino-5-(2,4-dichlorophenoxy)terephthalic acid
CID 771613
3-chloro-4-(4-chloro-2-methoxyphenoxy)benzamide
CID 86084993
2-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]ethanol
CID 172641394
3-amino-4-(2,4-dichlorophenoxy)benzamide
CID 43448525
(2,4-dichlorophenyl) pent-3-enoate
CID 174799390
[4-(2,4-dichlorophenoxy)phenyl] propanoate
CID 67553768
3-[[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]amino]propanamide
CID 54938626

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(2,4-dichlorophenoxy)phenyl] 4-amino-4-oxobutanoate?
The IUPAC name of [5-chloro-2-(2,4-dichlorophenoxy)phenyl] 4-amino-4-oxobutanoate (CID 44576958) is [5-chloro-2-(2,4-dichlorophenoxy)phenyl] 4-amino-4-oxobutanoate.
What is the SMILES notation for [5-chloro-2-(2,4-dichlorophenoxy)phenyl] 4-amino-4-oxobutanoate?
The canonical SMILES for [5-chloro-2-(2,4-dichlorophenoxy)phenyl] 4-amino-4-oxobutanoate is NC(=O)CCC(=O)Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl.
What is the InChIKey of [5-chloro-2-(2,4-dichlorophenoxy)phenyl] 4-amino-4-oxobutanoate?
The InChIKey is XGQWLKAWFZWHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3NO4/c17-9-1-3-12(11(19)7-9)23-13-4-2-10(18)8-14(13)24-16(22)6-5-15(20)21/h1-4,7-8H,5-6H2,(H2,20,21).
What are the key properties of [5-chloro-2-(2,4-dichlorophenoxy)phenyl] 4-amino-4-oxobutanoate?
[5-chloro-2-(2,4-dichlorophenoxy)phenyl] 4-amino-4-oxobutanoate has a molecular weight of 388.63 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(2,4-dichlorophenoxy)phenyl] 4-amino-4-oxobutanoate is sourced from PubChem (CID 44576958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).