1-(diethylamino)ethyl 2-[2-(2,4-dichlorophenoxy)phenyl]acetate

C20H23Cl2NO3 — CID 67460438

IUPAC1-(diethylamino)ethyl 2-[2-(2,4-dichlorophenoxy)phenyl]acetate
SMILESCCN(CC)C(C)OC(=O)Cc1ccccc1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H23Cl2NO3/c1-4-23(5-2)14(3)25-20(24)12-15-8-6-7-9-18(15)26-19-11-10-16(21)13-17(19)22/h6-11,13-14H,4-5,12H2,1-3H3
InChIKeyADTOCMPRRNLWPK-UHFFFAOYSA-N
MW396.31 g/mol
LogP5.56
Rot. Bonds8

About 1-(diethylamino)ethyl 2-[2-(2,4-dichlorophenoxy)phenyl]acetate

1-(diethylamino)ethyl 2-[2-(2,4-dichlorophenoxy)phenyl]acetate (PubChem CID 67460438) has the molecular formula C20H23Cl2NO3 and a molecular weight of 396.31 g/mol. Its IUPAC name is 1-(diethylamino)ethyl 2-[2-(2,4-dichlorophenoxy)phenyl]acetate.

Molecular Properties

Compound Name1-(diethylamino)ethyl 2-[2-(2,4-dichlorophenoxy)phenyl]acetate
PubChem CID67460438
Molecular FormulaC20H23Cl2NO3
Molecular Weight396.31 g/mol
Exact Mass395.11
IUPAC Name1-(diethylamino)ethyl 2-[2-(2,4-dichlorophenoxy)phenyl]acetate
SMILESCCN(CC)C(C)OC(=O)Cc1ccccc1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H23Cl2NO3/c1-4-23(5-2)14(3)25-20(24)12-15-8-6-7-9-18(15)26-19-11-10-16(21)13-17(19)22/h6-11,13-14H,4-5,12H2,1-3H3
InChIKeyADTOCMPRRNLWPK-UHFFFAOYSA-N
XLogP5.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.31
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2,4-dichlorophenoxy)phenyl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide
CID 118105355
1-[2-(2,4-dichlorophenoxy)phenyl]propan-1-one
CID 112677568
2-[2-(2-chloro-4-ethylphenoxy)phenyl]acetic acid
CID 15581880
2-[5-chloro-2-(2,4-dichlorophenoxy)phenyl]acetic acid
CID 13409359
N-[[2-(2,4-dichlorophenoxy)phenyl]methyl]propan-1-amine
CID 43283282
5-chloro-2-(2,4-dichlorophenoxy)phenol;ethanol
CID 67724550
(2R)-2-(2,4-dichlorophenoxy)-N-(2-ethylphenyl)propanamide
CID 785428
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxyphenyl)propan-2-one
CID 62620437
1-[(2,4-dichlorophenyl)methoxy]-N,N-diethylethanamine
CID 70293179
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate
CID 8886294
5-[[2-(2,4-dichlorophenoxy)phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 91588688
5-[[2-(2,4-dichlorophenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 15605422

Frequently Asked Questions

What is the IUPAC name of 1-(diethylamino)ethyl 2-[2-(2,4-dichlorophenoxy)phenyl]acetate?
The IUPAC name of 1-(diethylamino)ethyl 2-[2-(2,4-dichlorophenoxy)phenyl]acetate (CID 67460438) is 1-(diethylamino)ethyl 2-[2-(2,4-dichlorophenoxy)phenyl]acetate.
What is the SMILES notation for 1-(diethylamino)ethyl 2-[2-(2,4-dichlorophenoxy)phenyl]acetate?
The canonical SMILES for 1-(diethylamino)ethyl 2-[2-(2,4-dichlorophenoxy)phenyl]acetate is CCN(CC)C(C)OC(=O)Cc1ccccc1Oc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(diethylamino)ethyl 2-[2-(2,4-dichlorophenoxy)phenyl]acetate?
The InChIKey is ADTOCMPRRNLWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2NO3/c1-4-23(5-2)14(3)25-20(24)12-15-8-6-7-9-18(15)26-19-11-10-16(21)13-17(19)22/h6-11,13-14H,4-5,12H2,1-3H3.
What are the key properties of 1-(diethylamino)ethyl 2-[2-(2,4-dichlorophenoxy)phenyl]acetate?
1-(diethylamino)ethyl 2-[2-(2,4-dichlorophenoxy)phenyl]acetate has a molecular weight of 396.31 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylamino)ethyl 2-[2-(2,4-dichlorophenoxy)phenyl]acetate is sourced from PubChem (CID 67460438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).