ethyl 2-[4-[3-(aminomethyl)-4-hydroxybenzoyl]-3,5-dichlorophenoxy]acetate

C18H17Cl2NO5 — CID 12854073

IUPACethyl 2-[4-[3-(aminomethyl)-4-hydroxybenzoyl]-3,5-dichlorophenoxy]acetate
SMILESCCOC(=O)COc1cc(Cl)c(C(=O)c2ccc(O)c(CN)c2)c(Cl)c1
InChIInChI=1S/C18H17Cl2NO5/c1-2-25-16(23)9-26-12-6-13(19)17(14(20)7-12)18(24)10-3-4-15(22)11(5-10)8-21/h3-7,22H,2,8-9,21H2,1H3
InChIKeyFENDNLBVKIMEMA-UHFFFAOYSA-N
MW398.24 g/mol
LogP3.33
Rot. Bonds7

About ethyl 2-[4-[3-(aminomethyl)-4-hydroxybenzoyl]-3,5-dichlorophenoxy]acetate

ethyl 2-[4-[3-(aminomethyl)-4-hydroxybenzoyl]-3,5-dichlorophenoxy]acetate (PubChem CID 12854073) has the molecular formula C18H17Cl2NO5 and a molecular weight of 398.24 g/mol. Its IUPAC name is ethyl 2-[4-[3-(aminomethyl)-4-hydroxybenzoyl]-3,5-dichlorophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-(aminomethyl)-4-hydroxybenzoyl]-3,5-dichlorophenoxy]acetate
PubChem CID12854073
Molecular FormulaC18H17Cl2NO5
Molecular Weight398.24 g/mol
Exact Mass397.05
IUPAC Nameethyl 2-[4-[3-(aminomethyl)-4-hydroxybenzoyl]-3,5-dichlorophenoxy]acetate
SMILESCCOC(=O)COc1cc(Cl)c(C(=O)c2ccc(O)c(CN)c2)c(Cl)c1
InChIInChI=1S/C18H17Cl2NO5/c1-2-25-16(23)9-26-12-6-13(19)17(14(20)7-12)18(24)10-3-4-15(22)11(5-10)8-21/h3-7,22H,2,8-9,21H2,1H3
InChIKeyFENDNLBVKIMEMA-UHFFFAOYSA-N
XLogP3.33
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.24
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-(aminomethyl)-4-hydroxybenzoyl]-3,5-dichlorophenoxy]acetate?
The IUPAC name of ethyl 2-[4-[3-(aminomethyl)-4-hydroxybenzoyl]-3,5-dichlorophenoxy]acetate (CID 12854073) is ethyl 2-[4-[3-(aminomethyl)-4-hydroxybenzoyl]-3,5-dichlorophenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[3-(aminomethyl)-4-hydroxybenzoyl]-3,5-dichlorophenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[3-(aminomethyl)-4-hydroxybenzoyl]-3,5-dichlorophenoxy]acetate is CCOC(=O)COc1cc(Cl)c(C(=O)c2ccc(O)c(CN)c2)c(Cl)c1.
What is the InChIKey of ethyl 2-[4-[3-(aminomethyl)-4-hydroxybenzoyl]-3,5-dichlorophenoxy]acetate?
The InChIKey is FENDNLBVKIMEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO5/c1-2-25-16(23)9-26-12-6-13(19)17(14(20)7-12)18(24)10-3-4-15(22)11(5-10)8-21/h3-7,22H,2,8-9,21H2,1H3.
What are the key properties of ethyl 2-[4-[3-(aminomethyl)-4-hydroxybenzoyl]-3,5-dichlorophenoxy]acetate?
ethyl 2-[4-[3-(aminomethyl)-4-hydroxybenzoyl]-3,5-dichlorophenoxy]acetate has a molecular weight of 398.24 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-(aminomethyl)-4-hydroxybenzoyl]-3,5-dichlorophenoxy]acetate is sourced from PubChem (CID 12854073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).