(E)-3-[3-[4-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]but-2-enoic acid

C19H20FNO2 — CID 110447121

IUPAC(E)-3-[3-[4-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ccc(F)c(-c2ccc(CN(C)C)cc2)c1
InChIInChI=1S/C19H20FNO2/c1-13(10-19(22)23)16-8-9-18(20)17(11-16)15-6-4-14(5-7-15)12-21(2)3/h4-11H,12H2,1-3H3,(H,22,23)/b13-10+
InChIKeyYAASJYPLLKEXIE-JLHYYAGUSA-N
MW313.37 g/mol
LogP4.04
Rot. Bonds5

About (E)-3-[3-[4-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]but-2-enoic acid

(E)-3-[3-[4-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]but-2-enoic acid (PubChem CID 110447121) has the molecular formula C19H20FNO2 and a molecular weight of 313.37 g/mol. Its IUPAC name is (E)-3-[3-[4-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[4-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]but-2-enoic acid
PubChem CID110447121
Molecular FormulaC19H20FNO2
Molecular Weight313.37 g/mol
Exact Mass313.15
IUPAC Name(E)-3-[3-[4-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ccc(F)c(-c2ccc(CN(C)C)cc2)c1
InChIInChI=1S/C19H20FNO2/c1-13(10-19(22)23)16-8-9-18(20)17(11-16)15-6-4-14(5-7-15)12-21(2)3/h4-11H,12H2,1-3H3,(H,22,23)/b13-10+
InChIKeyYAASJYPLLKEXIE-JLHYYAGUSA-N
XLogP4.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[4-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]but-2-enoic acid?
The IUPAC name of (E)-3-[3-[4-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]but-2-enoic acid (CID 110447121) is (E)-3-[3-[4-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[4-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]but-2-enoic acid?
The canonical SMILES for (E)-3-[3-[4-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]but-2-enoic acid is C/C(=C\C(=O)O)c1ccc(F)c(-c2ccc(CN(C)C)cc2)c1.
What is the InChIKey of (E)-3-[3-[4-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]but-2-enoic acid?
The InChIKey is YAASJYPLLKEXIE-JLHYYAGUSA-N. The full InChI is InChI=1S/C19H20FNO2/c1-13(10-19(22)23)16-8-9-18(20)17(11-16)15-6-4-14(5-7-15)12-21(2)3/h4-11H,12H2,1-3H3,(H,22,23)/b13-10+.
What are the key properties of (E)-3-[3-[4-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]but-2-enoic acid?
(E)-3-[3-[4-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]but-2-enoic acid has a molecular weight of 313.37 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[4-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]but-2-enoic acid is sourced from PubChem (CID 110447121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).