(E)-3-[2-(2,2-difluoroethoxy)-4-propoxyphenyl]prop-2-enoic acid

C14H16F2O4 — CID 60923213

IUPAC(E)-3-[2-(2,2-difluoroethoxy)-4-propoxyphenyl]prop-2-enoic acid
SMILESCCCOc1ccc(/C=C/C(=O)O)c(OCC(F)F)c1
InChIInChI=1S/C14H16F2O4/c1-2-7-19-11-5-3-10(4-6-14(17)18)12(8-11)20-9-13(15)16/h3-6,8,13H,2,7,9H2,1H3,(H,17,18)/b6-4+
InChIKeyBZKWWBGDYYCQHE-GQCTYLIASA-N
MW286.27 g/mol
LogP3.22
Rot. Bonds8

About (E)-3-[2-(2,2-difluoroethoxy)-4-propoxyphenyl]prop-2-enoic acid

(E)-3-[2-(2,2-difluoroethoxy)-4-propoxyphenyl]prop-2-enoic acid (PubChem CID 60923213) has the molecular formula C14H16F2O4 and a molecular weight of 286.27 g/mol. Its IUPAC name is (E)-3-[2-(2,2-difluoroethoxy)-4-propoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(2,2-difluoroethoxy)-4-propoxyphenyl]prop-2-enoic acid
PubChem CID60923213
Molecular FormulaC14H16F2O4
Molecular Weight286.27 g/mol
Exact Mass286.10
IUPAC Name(E)-3-[2-(2,2-difluoroethoxy)-4-propoxyphenyl]prop-2-enoic acid
SMILESCCCOc1ccc(/C=C/C(=O)O)c(OCC(F)F)c1
InChIInChI=1S/C14H16F2O4/c1-2-7-19-11-5-3-10(4-6-14(17)18)12(8-11)20-9-13(15)16/h3-6,8,13H,2,7,9H2,1H3,(H,17,18)/b6-4+
InChIKeyBZKWWBGDYYCQHE-GQCTYLIASA-N
XLogP3.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(2-fluoroethoxy)-4-propoxyphenyl]prop-2-enoic acid
CID 80694777
(E)-3-[2-(3-cyanopropoxy)-4-propoxyphenyl]prop-2-enoic acid
CID 43472411
3-(2-but-3-enoxy-4-propoxyphenyl)prop-2-enoic acid
CID 77034133
(E)-3-[2-(cyanomethoxy)-4-propoxyphenyl]prop-2-enoic acid
CID 43472410
3-[4-methoxy-2-(2-methylpentoxy)phenyl]prop-2-enoic acid
CID 76937903
(E)-3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-enoic acid
CID 55201299
(Z)-3-[4-[2-[2-[4-[(E)-2-carboxyethenyl]-3-methoxyphenoxy]ethoxy]ethoxy]-2-methoxyphenyl]prop-2-enoic acid
CID 89026724
(E)-3-(5-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 43267828
(E)-3-[6-(2,2-difluoroethoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid
CID 55012867
3-[2-[2-(3,4-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 22683689
3-[4-(2-methoxyethoxy)-2-phenylmethoxyphenyl]prop-2-enoic acid
CID 68550256
ethyl (E)-3-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate
CID 86618807

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2,2-difluoroethoxy)-4-propoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(2,2-difluoroethoxy)-4-propoxyphenyl]prop-2-enoic acid (CID 60923213) is (E)-3-[2-(2,2-difluoroethoxy)-4-propoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(2,2-difluoroethoxy)-4-propoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(2,2-difluoroethoxy)-4-propoxyphenyl]prop-2-enoic acid is CCCOc1ccc(/C=C/C(=O)O)c(OCC(F)F)c1.
What is the InChIKey of (E)-3-[2-(2,2-difluoroethoxy)-4-propoxyphenyl]prop-2-enoic acid?
The InChIKey is BZKWWBGDYYCQHE-GQCTYLIASA-N. The full InChI is InChI=1S/C14H16F2O4/c1-2-7-19-11-5-3-10(4-6-14(17)18)12(8-11)20-9-13(15)16/h3-6,8,13H,2,7,9H2,1H3,(H,17,18)/b6-4+.
What are the key properties of (E)-3-[2-(2,2-difluoroethoxy)-4-propoxyphenyl]prop-2-enoic acid?
(E)-3-[2-(2,2-difluoroethoxy)-4-propoxyphenyl]prop-2-enoic acid has a molecular weight of 286.27 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2,2-difluoroethoxy)-4-propoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 60923213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).