4-[4-[3-(2,4-difluorophenyl)prop-2-enoyl]phenoxy]butanoic acid

C19H16F2O4 — CID 76863410

IUPAC4-[4-[3-(2,4-difluorophenyl)prop-2-enoyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(C(=O)C=Cc2ccc(F)cc2F)cc1
InChIInChI=1S/C19H16F2O4/c20-15-7-3-13(17(21)12-15)6-10-18(22)14-4-8-16(9-5-14)25-11-1-2-19(23)24/h3-10,12H,1-2,11H2,(H,23,24)
InChIKeySOKPYGLFMFAQAM-UHFFFAOYSA-N
MW346.33 g/mol
LogP4.10
Rot. Bonds8

About 4-[4-[3-(2,4-difluorophenyl)prop-2-enoyl]phenoxy]butanoic acid

4-[4-[3-(2,4-difluorophenyl)prop-2-enoyl]phenoxy]butanoic acid (PubChem CID 76863410) has the molecular formula C19H16F2O4 and a molecular weight of 346.33 g/mol. Its IUPAC name is 4-[4-[3-(2,4-difluorophenyl)prop-2-enoyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[3-(2,4-difluorophenyl)prop-2-enoyl]phenoxy]butanoic acid
PubChem CID76863410
Molecular FormulaC19H16F2O4
Molecular Weight346.33 g/mol
Exact Mass346.10
IUPAC Name4-[4-[3-(2,4-difluorophenyl)prop-2-enoyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(C(=O)C=Cc2ccc(F)cc2F)cc1
InChIInChI=1S/C19H16F2O4/c20-15-7-3-13(17(21)12-15)6-10-18(22)14-4-8-16(9-5-14)25-11-1-2-19(23)24/h3-10,12H,1-2,11H2,(H,23,24)
InChIKeySOKPYGLFMFAQAM-UHFFFAOYSA-N
XLogP4.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 54.10
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-(2,5-difluorophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 75890602
9-(4-fluorophenoxy)nonanoic acid
CID 66875133
(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 5374945
(E)-1-(4-fluorophenyl)-3-[4-[8-(4-prop-1-enylphenoxy)octoxy]phenyl]prop-2-en-1-one
CID 174464309
4-[4-[3-(4-butoxyphenyl)prop-2-enoyl]phenyl]butanoic acid
CID 67802477
4-[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]butanoic acid
CID 67802475
(Z)-3-[4-[3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-1-phenylprop-2-en-1-one
CID 92531173
1,5-bis(2,4-difluorophenyl)penta-1,4-dien-3-one
CID 68697765
(E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 22026719
4-[4-[3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enoyl]phenoxy]butanoic acid
CID 76878364
methyl 2-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]phenoxy]acetate
CID 60601226
3-(2,4-dimethylphenyl)-1-[4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 75891212

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(2,4-difluorophenyl)prop-2-enoyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[3-(2,4-difluorophenyl)prop-2-enoyl]phenoxy]butanoic acid (CID 76863410) is 4-[4-[3-(2,4-difluorophenyl)prop-2-enoyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[3-(2,4-difluorophenyl)prop-2-enoyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[3-(2,4-difluorophenyl)prop-2-enoyl]phenoxy]butanoic acid is O=C(O)CCCOc1ccc(C(=O)C=Cc2ccc(F)cc2F)cc1.
What is the InChIKey of 4-[4-[3-(2,4-difluorophenyl)prop-2-enoyl]phenoxy]butanoic acid?
The InChIKey is SOKPYGLFMFAQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2O4/c20-15-7-3-13(17(21)12-15)6-10-18(22)14-4-8-16(9-5-14)25-11-1-2-19(23)24/h3-10,12H,1-2,11H2,(H,23,24).
What are the key properties of 4-[4-[3-(2,4-difluorophenyl)prop-2-enoyl]phenoxy]butanoic acid?
4-[4-[3-(2,4-difluorophenyl)prop-2-enoyl]phenoxy]butanoic acid has a molecular weight of 346.33 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(2,4-difluorophenyl)prop-2-enoyl]phenoxy]butanoic acid is sourced from PubChem (CID 76863410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).