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

C18H18Cl3NO5 — CID 20545549

IUPACethyl 2-[4-[3-(aminomethyl)-4-hydroxybenzoyl]-3,5-dichlorophenoxy]acetate;hydrochloride
SMILESCCOC(=O)COc1cc(Cl)c(C(=O)c2ccc(O)c(CN)c2)c(Cl)c1.Cl
InChIInChI=1S/C18H17Cl2NO5.ClH/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;1H
InChIKeyCNHLAGLOKDHQFD-UHFFFAOYSA-N
MW434.70 g/mol
LogP3.75
Rot. Bonds7

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

ethyl 2-[4-[3-(aminomethyl)-4-hydroxybenzoyl]-3,5-dichlorophenoxy]acetate;hydrochloride (PubChem CID 20545549) has the molecular formula C18H18Cl3NO5 and a molecular weight of 434.70 g/mol. Its IUPAC name is ethyl 2-[4-[3-(aminomethyl)-4-hydroxybenzoyl]-3,5-dichlorophenoxy]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[4-[3-(aminomethyl)-4-hydroxybenzoyl]-3,5-dichlorophenoxy]acetate;hydrochloride
PubChem CID20545549
Molecular FormulaC18H18Cl3NO5
Molecular Weight434.70 g/mol
Exact Mass433.03
IUPAC Nameethyl 2-[4-[3-(aminomethyl)-4-hydroxybenzoyl]-3,5-dichlorophenoxy]acetate;hydrochloride
SMILESCCOC(=O)COc1cc(Cl)c(C(=O)c2ccc(O)c(CN)c2)c(Cl)c1.Cl
InChIInChI=1S/C18H17Cl2NO5.ClH/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;1H
InChIKeyCNHLAGLOKDHQFD-UHFFFAOYSA-N
XLogP3.75
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.70
LogP ≤ 53.75
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;hydrochloride?
The IUPAC name of ethyl 2-[4-[3-(aminomethyl)-4-hydroxybenzoyl]-3,5-dichlorophenoxy]acetate;hydrochloride (CID 20545549) is ethyl 2-[4-[3-(aminomethyl)-4-hydroxybenzoyl]-3,5-dichlorophenoxy]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[4-[3-(aminomethyl)-4-hydroxybenzoyl]-3,5-dichlorophenoxy]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[4-[3-(aminomethyl)-4-hydroxybenzoyl]-3,5-dichlorophenoxy]acetate;hydrochloride is CCOC(=O)COc1cc(Cl)c(C(=O)c2ccc(O)c(CN)c2)c(Cl)c1.Cl.
What is the InChIKey of ethyl 2-[4-[3-(aminomethyl)-4-hydroxybenzoyl]-3,5-dichlorophenoxy]acetate;hydrochloride?
The InChIKey is CNHLAGLOKDHQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO5.ClH/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;1H.
What are the key properties of ethyl 2-[4-[3-(aminomethyl)-4-hydroxybenzoyl]-3,5-dichlorophenoxy]acetate;hydrochloride?
ethyl 2-[4-[3-(aminomethyl)-4-hydroxybenzoyl]-3,5-dichlorophenoxy]acetate;hydrochloride has a molecular weight of 434.70 g/mol, XLogP of 3.75, 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;hydrochloride is sourced from PubChem (CID 20545549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).