ethyl 2-[2-(3,5-dichloro-2,4-dihydroxybenzoyl)anilino]propanoate

C18H17Cl2NO5 — CID 22169068

IUPACethyl 2-[2-(3,5-dichloro-2,4-dihydroxybenzoyl)anilino]propanoate
SMILESCCOC(=O)C(C)Nc1ccccc1C(=O)c1cc(Cl)c(O)c(Cl)c1O
InChIInChI=1S/C18H17Cl2NO5/c1-3-26-18(25)9(2)21-13-7-5-4-6-10(13)15(22)11-8-12(19)17(24)14(20)16(11)23/h4-9,21,23-24H,3H2,1-2H3
InChIKeyCNPZBHCEBRLDDJ-UHFFFAOYSA-N
MW398.24 g/mol
LogP4.00
Rot. Bonds6

About ethyl 2-[2-(3,5-dichloro-2,4-dihydroxybenzoyl)anilino]propanoate

ethyl 2-[2-(3,5-dichloro-2,4-dihydroxybenzoyl)anilino]propanoate (PubChem CID 22169068) has the molecular formula C18H17Cl2NO5 and a molecular weight of 398.24 g/mol. Its IUPAC name is ethyl 2-[2-(3,5-dichloro-2,4-dihydroxybenzoyl)anilino]propanoate.

Molecular Properties

Compound Nameethyl 2-[2-(3,5-dichloro-2,4-dihydroxybenzoyl)anilino]propanoate
PubChem CID22169068
Molecular FormulaC18H17Cl2NO5
Molecular Weight398.24 g/mol
Exact Mass397.05
IUPAC Nameethyl 2-[2-(3,5-dichloro-2,4-dihydroxybenzoyl)anilino]propanoate
SMILESCCOC(=O)C(C)Nc1ccccc1C(=O)c1cc(Cl)c(O)c(Cl)c1O
InChIInChI=1S/C18H17Cl2NO5/c1-3-26-18(25)9(2)21-13-7-5-4-6-10(13)15(22)11-8-12(19)17(24)14(20)16(11)23/h4-9,21,23-24H,3H2,1-2H3
InChIKeyCNPZBHCEBRLDDJ-UHFFFAOYSA-N
XLogP4.00
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.24
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3,5-dichloro-2,4-dihydroxybenzoyl)anilino]propanoate?
The IUPAC name of ethyl 2-[2-(3,5-dichloro-2,4-dihydroxybenzoyl)anilino]propanoate (CID 22169068) is ethyl 2-[2-(3,5-dichloro-2,4-dihydroxybenzoyl)anilino]propanoate.
What is the SMILES notation for ethyl 2-[2-(3,5-dichloro-2,4-dihydroxybenzoyl)anilino]propanoate?
The canonical SMILES for ethyl 2-[2-(3,5-dichloro-2,4-dihydroxybenzoyl)anilino]propanoate is CCOC(=O)C(C)Nc1ccccc1C(=O)c1cc(Cl)c(O)c(Cl)c1O.
What is the InChIKey of ethyl 2-[2-(3,5-dichloro-2,4-dihydroxybenzoyl)anilino]propanoate?
The InChIKey is CNPZBHCEBRLDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO5/c1-3-26-18(25)9(2)21-13-7-5-4-6-10(13)15(22)11-8-12(19)17(24)14(20)16(11)23/h4-9,21,23-24H,3H2,1-2H3.
What are the key properties of ethyl 2-[2-(3,5-dichloro-2,4-dihydroxybenzoyl)anilino]propanoate?
ethyl 2-[2-(3,5-dichloro-2,4-dihydroxybenzoyl)anilino]propanoate has a molecular weight of 398.24 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3,5-dichloro-2,4-dihydroxybenzoyl)anilino]propanoate is sourced from PubChem (CID 22169068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).