methyl 4-[2-[[2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]amino]propyl]benzoate;hydrochloride

C19H22Cl2FNO3 — CID 44522762

IUPACmethyl 4-[2-[[2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]amino]propyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CC(C)NCC(O)c2ccc(F)c(Cl)c2)cc1.Cl
InChIInChI=1S/C19H21ClFNO3.ClH/c1-12(9-13-3-5-14(6-4-13)19(24)25-2)22-11-18(23)15-7-8-17(21)16(20)10-15;/h3-8,10,12,18,22-23H,9,11H2,1-2H3;1H
InChIKeyUXVMBOCXSWVCLQ-UHFFFAOYSA-N
MW402.29 g/mol
LogP3.94
Rot. Bonds7

About methyl 4-[2-[[2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]amino]propyl]benzoate;hydrochloride

methyl 4-[2-[[2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]amino]propyl]benzoate;hydrochloride (PubChem CID 44522762) has the molecular formula C19H22Cl2FNO3 and a molecular weight of 402.29 g/mol. Its IUPAC name is methyl 4-[2-[[2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]amino]propyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[2-[[2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]amino]propyl]benzoate;hydrochloride
PubChem CID44522762
Molecular FormulaC19H22Cl2FNO3
Molecular Weight402.29 g/mol
Exact Mass401.10
IUPAC Namemethyl 4-[2-[[2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]amino]propyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CC(C)NCC(O)c2ccc(F)c(Cl)c2)cc1.Cl
InChIInChI=1S/C19H21ClFNO3.ClH/c1-12(9-13-3-5-14(6-4-13)19(24)25-2)22-11-18(23)15-7-8-17(21)16(20)10-15;/h3-8,10,12,18,22-23H,9,11H2,1-2H3;1H
InChIKeyUXVMBOCXSWVCLQ-UHFFFAOYSA-N
XLogP3.94
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]amino]propyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[2-[[2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]amino]propyl]benzoate;hydrochloride (CID 44522762) is methyl 4-[2-[[2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]amino]propyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[2-[[2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]amino]propyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[2-[[2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]amino]propyl]benzoate;hydrochloride is COC(=O)c1ccc(CC(C)NCC(O)c2ccc(F)c(Cl)c2)cc1.Cl.
What is the InChIKey of methyl 4-[2-[[2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]amino]propyl]benzoate;hydrochloride?
The InChIKey is UXVMBOCXSWVCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFNO3.ClH/c1-12(9-13-3-5-14(6-4-13)19(24)25-2)22-11-18(23)15-7-8-17(21)16(20)10-15;/h3-8,10,12,18,22-23H,9,11H2,1-2H3;1H.
What are the key properties of methyl 4-[2-[[2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]amino]propyl]benzoate;hydrochloride?
methyl 4-[2-[[2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]amino]propyl]benzoate;hydrochloride has a molecular weight of 402.29 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]amino]propyl]benzoate;hydrochloride is sourced from PubChem (CID 44522762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).