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

C19H22FNO3 — CID 155513856

IUPACmethyl 2-[4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3-fluorophenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(-c2ccc(O)c(CN(C)C)c2)c(F)c1
InChIInChI=1S/C19H22FNO3/c1-12(19(23)24-4)13-5-7-16(17(20)10-13)14-6-8-18(22)15(9-14)11-21(2)3/h5-10,12,22H,11H2,1-4H3
InChIKeyYTPPMLWYUBANDI-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.54
Rot. Bonds5

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

methyl 2-[4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3-fluorophenyl]propanoate (PubChem CID 155513856) has the molecular formula C19H22FNO3 and a molecular weight of 331.39 g/mol. Its IUPAC name is methyl 2-[4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3-fluorophenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3-fluorophenyl]propanoate
PubChem CID155513856
Molecular FormulaC19H22FNO3
Molecular Weight331.39 g/mol
Exact Mass331.16
IUPAC Namemethyl 2-[4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3-fluorophenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(-c2ccc(O)c(CN(C)C)c2)c(F)c1
InChIInChI=1S/C19H22FNO3/c1-12(19(23)24-4)13-5-7-16(17(20)10-13)14-6-8-18(22)15(9-14)11-21(2)3/h5-10,12,22H,11H2,1-4H3
InChIKeyYTPPMLWYUBANDI-UHFFFAOYSA-N
XLogP3.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.54
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-[(dimethylamino)methyl]-4-hydroxyphenyl]-3-fluorophenyl]propanoate?
The IUPAC name of methyl 2-[4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3-fluorophenyl]propanoate (CID 155513856) is methyl 2-[4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3-fluorophenyl]propanoate.
What is the SMILES notation for methyl 2-[4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3-fluorophenyl]propanoate?
The canonical SMILES for methyl 2-[4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3-fluorophenyl]propanoate is COC(=O)C(C)c1ccc(-c2ccc(O)c(CN(C)C)c2)c(F)c1.
What is the InChIKey of methyl 2-[4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3-fluorophenyl]propanoate?
The InChIKey is YTPPMLWYUBANDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO3/c1-12(19(23)24-4)13-5-7-16(17(20)10-13)14-6-8-18(22)15(9-14)11-21(2)3/h5-10,12,22H,11H2,1-4H3.
What are the key properties of methyl 2-[4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3-fluorophenyl]propanoate?
methyl 2-[4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3-fluorophenyl]propanoate has a molecular weight of 331.39 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3-fluorophenyl]propanoate is sourced from PubChem (CID 155513856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).