methyl 2-[4-[3-(diethylaminomethyl)-4-hydroxyphenyl]-3-fluorophenyl]propanoate

C21H26FNO3 — CID 155526810

IUPACmethyl 2-[4-[3-(diethylaminomethyl)-4-hydroxyphenyl]-3-fluorophenyl]propanoate
SMILESCCN(CC)Cc1cc(-c2ccc(C(C)C(=O)OC)cc2F)ccc1O
InChIInChI=1S/C21H26FNO3/c1-5-23(6-2)13-17-11-16(8-10-20(17)24)18-9-7-15(12-19(18)22)14(3)21(25)26-4/h7-12,14,24H,5-6,13H2,1-4H3
InChIKeyNQDQAYUGMYNDEF-UHFFFAOYSA-N
MW359.44 g/mol
LogP4.32
Rot. Bonds7

About methyl 2-[4-[3-(diethylaminomethyl)-4-hydroxyphenyl]-3-fluorophenyl]propanoate

methyl 2-[4-[3-(diethylaminomethyl)-4-hydroxyphenyl]-3-fluorophenyl]propanoate (PubChem CID 155526810) has the molecular formula C21H26FNO3 and a molecular weight of 359.44 g/mol. Its IUPAC name is methyl 2-[4-[3-(diethylaminomethyl)-4-hydroxyphenyl]-3-fluorophenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[3-(diethylaminomethyl)-4-hydroxyphenyl]-3-fluorophenyl]propanoate
PubChem CID155526810
Molecular FormulaC21H26FNO3
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Namemethyl 2-[4-[3-(diethylaminomethyl)-4-hydroxyphenyl]-3-fluorophenyl]propanoate
SMILESCCN(CC)Cc1cc(-c2ccc(C(C)C(=O)OC)cc2F)ccc1O
InChIInChI=1S/C21H26FNO3/c1-5-23(6-2)13-17-11-16(8-10-20(17)24)18-9-7-15(12-19(18)22)14(3)21(25)26-4/h7-12,14,24H,5-6,13H2,1-4H3
InChIKeyNQDQAYUGMYNDEF-UHFFFAOYSA-N
XLogP4.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 2-[4-[3-(diethylaminomethyl)-4-hydroxyphenyl]-3-fluorophenyl]propanoate?
The IUPAC name of methyl 2-[4-[3-(diethylaminomethyl)-4-hydroxyphenyl]-3-fluorophenyl]propanoate (CID 155526810) is methyl 2-[4-[3-(diethylaminomethyl)-4-hydroxyphenyl]-3-fluorophenyl]propanoate.
What is the SMILES notation for methyl 2-[4-[3-(diethylaminomethyl)-4-hydroxyphenyl]-3-fluorophenyl]propanoate?
The canonical SMILES for methyl 2-[4-[3-(diethylaminomethyl)-4-hydroxyphenyl]-3-fluorophenyl]propanoate is CCN(CC)Cc1cc(-c2ccc(C(C)C(=O)OC)cc2F)ccc1O.
What is the InChIKey of methyl 2-[4-[3-(diethylaminomethyl)-4-hydroxyphenyl]-3-fluorophenyl]propanoate?
The InChIKey is NQDQAYUGMYNDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO3/c1-5-23(6-2)13-17-11-16(8-10-20(17)24)18-9-7-15(12-19(18)22)14(3)21(25)26-4/h7-12,14,24H,5-6,13H2,1-4H3.
What are the key properties of methyl 2-[4-[3-(diethylaminomethyl)-4-hydroxyphenyl]-3-fluorophenyl]propanoate?
methyl 2-[4-[3-(diethylaminomethyl)-4-hydroxyphenyl]-3-fluorophenyl]propanoate has a molecular weight of 359.44 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-(diethylaminomethyl)-4-hydroxyphenyl]-3-fluorophenyl]propanoate is sourced from PubChem (CID 155526810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).