[4-chloro-2-[1-(2-chloroanilino)ethyl]phenyl] propanoate

C17H17Cl2NO2 — CID 123382364

IUPAC[4-chloro-2-[1-(2-chloroanilino)ethyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(Cl)cc1C(C)Nc1ccccc1Cl
InChIInChI=1S/C17H17Cl2NO2/c1-3-17(21)22-16-9-8-12(18)10-13(16)11(2)20-15-7-5-4-6-14(15)19/h4-11,20H,3H2,1-2H3
InChIKeyFUYRSURVDDEZCM-UHFFFAOYSA-N
MW338.23 g/mol
LogP5.48
Rot. Bonds5

About [4-chloro-2-[1-(2-chloroanilino)ethyl]phenyl] propanoate

[4-chloro-2-[1-(2-chloroanilino)ethyl]phenyl] propanoate (PubChem CID 123382364) has the molecular formula C17H17Cl2NO2 and a molecular weight of 338.23 g/mol. Its IUPAC name is [4-chloro-2-[1-(2-chloroanilino)ethyl]phenyl] propanoate.

Molecular Properties

Compound Name[4-chloro-2-[1-(2-chloroanilino)ethyl]phenyl] propanoate
PubChem CID123382364
Molecular FormulaC17H17Cl2NO2
Molecular Weight338.23 g/mol
Exact Mass337.06
IUPAC Name[4-chloro-2-[1-(2-chloroanilino)ethyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(Cl)cc1C(C)Nc1ccccc1Cl
InChIInChI=1S/C17H17Cl2NO2/c1-3-17(21)22-16-9-8-12(18)10-13(16)11(2)20-15-7-5-4-6-14(15)19/h4-11,20H,3H2,1-2H3
InChIKeyFUYRSURVDDEZCM-UHFFFAOYSA-N
XLogP5.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.23
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[1-(2-chlorophenyl)ethyl]-2-ethoxyaniline
CID 63451432
2-chloro-N-[1-(2-methoxy-5-methylphenyl)ethyl]aniline
CID 43106627
2-[1-(2,5-dichlorophenyl)ethylamino]benzoic acid
CID 43322111
2,4-dichloro-N-[1-(2-chlorophenyl)ethyl]aniline
CID 43081262
2-chloro-N-[1-(2-methoxyphenyl)ethyl]aniline
CID 43194707
[2-(propan-2-ylamino)phenyl] propanoate
CID 166978043
4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoic acid
CID 138505128
2,5-dichloro-N-[1-(2-methoxyphenyl)ethyl]aniline
CID 43107869
2,4-dichloro-N-[1-(2-methoxyphenyl)ethyl]aniline
CID 43103375
(5-chloro-2-methylphenyl) propanoate
CID 131155608
2-chloro-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline
CID 43763076
[4-chloro-2-[cyano-(3,5-dimethoxyanilino)methyl]phenyl] propanoate
CID 86281135

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[1-(2-chloroanilino)ethyl]phenyl] propanoate?
The IUPAC name of [4-chloro-2-[1-(2-chloroanilino)ethyl]phenyl] propanoate (CID 123382364) is [4-chloro-2-[1-(2-chloroanilino)ethyl]phenyl] propanoate.
What is the SMILES notation for [4-chloro-2-[1-(2-chloroanilino)ethyl]phenyl] propanoate?
The canonical SMILES for [4-chloro-2-[1-(2-chloroanilino)ethyl]phenyl] propanoate is CCC(=O)Oc1ccc(Cl)cc1C(C)Nc1ccccc1Cl.
What is the InChIKey of [4-chloro-2-[1-(2-chloroanilino)ethyl]phenyl] propanoate?
The InChIKey is FUYRSURVDDEZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO2/c1-3-17(21)22-16-9-8-12(18)10-13(16)11(2)20-15-7-5-4-6-14(15)19/h4-11,20H,3H2,1-2H3.
What are the key properties of [4-chloro-2-[1-(2-chloroanilino)ethyl]phenyl] propanoate?
[4-chloro-2-[1-(2-chloroanilino)ethyl]phenyl] propanoate has a molecular weight of 338.23 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[1-(2-chloroanilino)ethyl]phenyl] propanoate is sourced from PubChem (CID 123382364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).