(E)-3-[2-[4-(dimethylamino)-4-oxobutoxy]-5-fluorophenyl]prop-2-enoic acid

C15H18FNO4 — CID 107699638

IUPAC(E)-3-[2-[4-(dimethylamino)-4-oxobutoxy]-5-fluorophenyl]prop-2-enoic acid
SMILESCN(C)C(=O)CCCOc1ccc(F)cc1/C=C/C(=O)O
InChIInChI=1S/C15H18FNO4/c1-17(2)14(18)4-3-9-21-13-7-6-12(16)10-11(13)5-8-15(19)20/h5-8,10H,3-4,9H2,1-2H3,(H,19,20)/b8-5+
InChIKeyDZVGDOAXIISKQB-VMPITWQZSA-N
MW295.31 g/mol
LogP2.17
Rot. Bonds7

About (E)-3-[2-[4-(dimethylamino)-4-oxobutoxy]-5-fluorophenyl]prop-2-enoic acid

(E)-3-[2-[4-(dimethylamino)-4-oxobutoxy]-5-fluorophenyl]prop-2-enoic acid (PubChem CID 107699638) has the molecular formula C15H18FNO4 and a molecular weight of 295.31 g/mol. Its IUPAC name is (E)-3-[2-[4-(dimethylamino)-4-oxobutoxy]-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[4-(dimethylamino)-4-oxobutoxy]-5-fluorophenyl]prop-2-enoic acid
PubChem CID107699638
Molecular FormulaC15H18FNO4
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Name(E)-3-[2-[4-(dimethylamino)-4-oxobutoxy]-5-fluorophenyl]prop-2-enoic acid
SMILESCN(C)C(=O)CCCOc1ccc(F)cc1/C=C/C(=O)O
InChIInChI=1S/C15H18FNO4/c1-17(2)14(18)4-3-9-21-13-7-6-12(16)10-11(13)5-8-15(19)20/h5-8,10H,3-4,9H2,1-2H3,(H,19,20)/b8-5+
InChIKeyDZVGDOAXIISKQB-VMPITWQZSA-N
XLogP2.17
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(4-cyanobutoxy)-5-fluorophenyl]prop-2-enoic acid
CID 107699604
3-[2-[(E)-2-carboxyethenyl]-4-fluorophenoxy]-2,2-dimethylpropanoic acid
CID 107699666
(E)-3-[5-fluoro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
CID 107699412
(E)-3-[5-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 107699661
2-[4-(2,4-difluorophenoxy)butanoyl-methylamino]acetic acid
CID 119172006
(E)-3-[5-fluoro-2-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 107699473
3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-enoic acid
CID 77011444
3-[5-bromo-2-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20986079
(E)-3-[2-(difluoromethoxy)-5-fluorophenyl]prop-2-enoic acid
CID 103693996
3-[2-(3-methoxy-3-oxopropoxy)-5-methylphenyl]prop-2-enoic acid
CID 76996296
(E)-3-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid
CID 107699544
3-(2-ethoxy-5-methylphenyl)prop-2-enoic acid
CID 77011473

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[4-(dimethylamino)-4-oxobutoxy]-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[4-(dimethylamino)-4-oxobutoxy]-5-fluorophenyl]prop-2-enoic acid (CID 107699638) is (E)-3-[2-[4-(dimethylamino)-4-oxobutoxy]-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[4-(dimethylamino)-4-oxobutoxy]-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[4-(dimethylamino)-4-oxobutoxy]-5-fluorophenyl]prop-2-enoic acid is CN(C)C(=O)CCCOc1ccc(F)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[4-(dimethylamino)-4-oxobutoxy]-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is DZVGDOAXIISKQB-VMPITWQZSA-N. The full InChI is InChI=1S/C15H18FNO4/c1-17(2)14(18)4-3-9-21-13-7-6-12(16)10-11(13)5-8-15(19)20/h5-8,10H,3-4,9H2,1-2H3,(H,19,20)/b8-5+.
What are the key properties of (E)-3-[2-[4-(dimethylamino)-4-oxobutoxy]-5-fluorophenyl]prop-2-enoic acid?
(E)-3-[2-[4-(dimethylamino)-4-oxobutoxy]-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 295.31 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[4-(dimethylamino)-4-oxobutoxy]-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 107699638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).