(E)-3-[5-fluoro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid

C16H21FO4 — CID 107699412

IUPAC(E)-3-[5-fluoro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCC(C)CCOCCOc1ccc(F)cc1/C=C/C(=O)O
InChIInChI=1S/C16H21FO4/c1-12(2)7-8-20-9-10-21-15-5-4-14(17)11-13(15)3-6-16(18)19/h3-6,11-12H,7-10H2,1-2H3,(H,18,19)/b6-3+
InChIKeyGIVXSHRINNKQGK-ZZXKWVIFSA-N
MW296.34 g/mol
LogP3.37
Rot. Bonds9

About (E)-3-[5-fluoro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid

(E)-3-[5-fluoro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 107699412) has the molecular formula C16H21FO4 and a molecular weight of 296.34 g/mol. Its IUPAC name is (E)-3-[5-fluoro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-fluoro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
PubChem CID107699412
Molecular FormulaC16H21FO4
Molecular Weight296.34 g/mol
Exact Mass296.14
IUPAC Name(E)-3-[5-fluoro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCC(C)CCOCCOc1ccc(F)cc1/C=C/C(=O)O
InChIInChI=1S/C16H21FO4/c1-12(2)7-8-20-9-10-21-15-5-4-14(17)11-13(15)3-6-16(18)19/h3-6,11-12H,7-10H2,1-2H3,(H,18,19)/b6-3+
InChIKeyGIVXSHRINNKQGK-ZZXKWVIFSA-N
XLogP3.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 53.37
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

3-[5-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
CID 76905044
(E)-3-[2-(4-cyanobutoxy)-5-fluorophenyl]prop-2-enoic acid
CID 107699604
(E)-3-[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
CID 114321191
5-fluoro-2-[2-(3-methylbutoxy)ethoxy]aniline
CID 62368345
(E)-3-[5-methoxy-2-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-enoic acid
CID 106454077
(E)-3-[2-[4-(dimethylamino)-4-oxobutoxy]-5-fluorophenyl]prop-2-enoic acid
CID 107699638
3-[2-[(E)-2-carboxyethenyl]-4-fluorophenoxy]-2,2-dimethylpropanoic acid
CID 107699666
1-[4-fluoro-2-[2-(3-methylbutoxy)ethoxy]phenyl]ethanol
CID 63067681
(E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-fluorophenyl]prop-2-enoic acid
CID 107699649
(E)-3-[2-(difluoromethoxy)-5-fluorophenyl]prop-2-enoic acid
CID 103693996
3-[5-bromo-2-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20986079
(E)-3-[5-fluoro-2-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 107699473

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-fluoro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-fluoro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid (CID 107699412) is (E)-3-[5-fluoro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-fluoro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-fluoro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid is CC(C)CCOCCOc1ccc(F)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-fluoro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is GIVXSHRINNKQGK-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H21FO4/c1-12(2)7-8-20-9-10-21-15-5-4-14(17)11-13(15)3-6-16(18)19/h3-6,11-12H,7-10H2,1-2H3,(H,18,19)/b6-3+.
What are the key properties of (E)-3-[5-fluoro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid?
(E)-3-[5-fluoro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 296.34 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-fluoro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 107699412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).