3-[4-(2,3-difluoro-4-pentoxybenzoyl)oxyphenyl]prop-2-enoic acid

C21H20F2O5 — CID 77274188

IUPAC3-[4-(2,3-difluoro-4-pentoxybenzoyl)oxyphenyl]prop-2-enoic acid
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(C=CC(=O)O)cc2)c(F)c1F
InChIInChI=1S/C21H20F2O5/c1-2-3-4-13-27-17-11-10-16(19(22)20(17)23)21(26)28-15-8-5-14(6-9-15)7-12-18(24)25/h5-12H,2-4,13H2,1H3,(H,24,25)
InChIKeyMGYFDQYNUBIFIW-UHFFFAOYSA-N
MW390.38 g/mol
LogP4.85
Rot. Bonds9

About 3-[4-(2,3-difluoro-4-pentoxybenzoyl)oxyphenyl]prop-2-enoic acid

3-[4-(2,3-difluoro-4-pentoxybenzoyl)oxyphenyl]prop-2-enoic acid (PubChem CID 77274188) has the molecular formula C21H20F2O5 and a molecular weight of 390.38 g/mol. Its IUPAC name is 3-[4-(2,3-difluoro-4-pentoxybenzoyl)oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(2,3-difluoro-4-pentoxybenzoyl)oxyphenyl]prop-2-enoic acid
PubChem CID77274188
Molecular FormulaC21H20F2O5
Molecular Weight390.38 g/mol
Exact Mass390.13
IUPAC Name3-[4-(2,3-difluoro-4-pentoxybenzoyl)oxyphenyl]prop-2-enoic acid
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(C=CC(=O)O)cc2)c(F)c1F
InChIInChI=1S/C21H20F2O5/c1-2-3-4-13-27-17-11-10-16(19(22)20(17)23)21(26)28-15-8-5-14(6-9-15)7-12-18(24)25/h5-12H,2-4,13H2,1H3,(H,24,25)
InChIKeyMGYFDQYNUBIFIW-UHFFFAOYSA-N
XLogP4.85
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-cyclohexylphenyl) 2,3-difluoro-4-nonoxybenzoate
CID 54408431
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 2,3-difluoro-4-octoxybenzoate
CID 101009534
(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
CID 9149606
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
(E)-3-[4-(4-propoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 70287958
3-[4-(2-hexoxyethoxy)phenyl]prop-2-enoic acid
CID 76908990
(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid
CID 20986627
(E)-3-[4-[3-fluoro-4-(2-methoxyethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 140939823
[4-(2-octoxypyrimidin-5-yl)phenyl] 2,3-difluoro-4-methoxybenzoate
CID 59928940
(Z)-3-(3-amino-4-butoxyphenyl)prop-2-enoic acid
CID 82152619

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-difluoro-4-pentoxybenzoyl)oxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(2,3-difluoro-4-pentoxybenzoyl)oxyphenyl]prop-2-enoic acid (CID 77274188) is 3-[4-(2,3-difluoro-4-pentoxybenzoyl)oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(2,3-difluoro-4-pentoxybenzoyl)oxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(2,3-difluoro-4-pentoxybenzoyl)oxyphenyl]prop-2-enoic acid is CCCCCOc1ccc(C(=O)Oc2ccc(C=CC(=O)O)cc2)c(F)c1F.
What is the InChIKey of 3-[4-(2,3-difluoro-4-pentoxybenzoyl)oxyphenyl]prop-2-enoic acid?
The InChIKey is MGYFDQYNUBIFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2O5/c1-2-3-4-13-27-17-11-10-16(19(22)20(17)23)21(26)28-15-8-5-14(6-9-15)7-12-18(24)25/h5-12H,2-4,13H2,1H3,(H,24,25).
What are the key properties of 3-[4-(2,3-difluoro-4-pentoxybenzoyl)oxyphenyl]prop-2-enoic acid?
3-[4-(2,3-difluoro-4-pentoxybenzoyl)oxyphenyl]prop-2-enoic acid has a molecular weight of 390.38 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-difluoro-4-pentoxybenzoyl)oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 77274188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).