(3,4-difluorophenyl) 3-[4-(2,3-difluoro-4-propylphenyl)phenyl]propanoate

C24H20F4O2 — CID 118858708

IUPAC(3,4-difluorophenyl) 3-[4-(2,3-difluoro-4-propylphenyl)phenyl]propanoate
SMILESCCCc1ccc(-c2ccc(CCC(=O)Oc3ccc(F)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C24H20F4O2/c1-2-3-17-9-11-19(24(28)23(17)27)16-7-4-15(5-8-16)6-13-22(29)30-18-10-12-20(25)21(26)14-18/h4-5,7-12,14H,2-3,6,13H2,1H3
InChIKeyHAOOFCDQYOCJSW-UHFFFAOYSA-N
MW416.41 g/mol
LogP6.40
Rot. Bonds7

About (3,4-difluorophenyl) 3-[4-(2,3-difluoro-4-propylphenyl)phenyl]propanoate

(3,4-difluorophenyl) 3-[4-(2,3-difluoro-4-propylphenyl)phenyl]propanoate (PubChem CID 118858708) has the molecular formula C24H20F4O2 and a molecular weight of 416.41 g/mol. Its IUPAC name is (3,4-difluorophenyl) 3-[4-(2,3-difluoro-4-propylphenyl)phenyl]propanoate.

Molecular Properties

Compound Name(3,4-difluorophenyl) 3-[4-(2,3-difluoro-4-propylphenyl)phenyl]propanoate
PubChem CID118858708
Molecular FormulaC24H20F4O2
Molecular Weight416.41 g/mol
Exact Mass416.14
IUPAC Name(3,4-difluorophenyl) 3-[4-(2,3-difluoro-4-propylphenyl)phenyl]propanoate
SMILESCCCc1ccc(-c2ccc(CCC(=O)Oc3ccc(F)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C24H20F4O2/c1-2-3-17-9-11-19(24(28)23(17)27)16-7-4-15(5-8-16)6-13-22(29)30-18-10-12-20(25)21(26)14-18/h4-5,7-12,14H,2-3,6,13H2,1H3
InChIKeyHAOOFCDQYOCJSW-UHFFFAOYSA-N
XLogP6.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.41
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(2,3-difluoro-4-propylphenyl)ethyl]phenyl]-4-ethyl-2,3-difluorobenzene
CID 58140627
2,3-difluoro-1-[4-[(3-fluoro-4-propylphenoxy)methyl]phenyl]-4-pentylbenzene
CID 58141396
1-[4-(2,3-difluoro-4-propylphenyl)phenyl]ethanone
CID 142331657
1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-propylbenzene
CID 118858703
(3,4-difluorophenyl) 3-aminopropanoate
CID 82112405
1-[3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoropropyl]-2,3-difluoro-4-(4-propylphenyl)benzene
CID 118858470
1-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]phenyl]-2,2-dimethylpropan-1-one
CID 142331692
7-O-[4-(3,4-difluorophenyl)-3-fluorophenyl] 1-O-[4-[4-(3,4-difluorophenyl)phenyl]-3-(fluoromethyl)phenyl] heptanedioate
CID 155197215
2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 22960039
(4-fluorophenyl) 3-(4-methylphenyl)propanoate
CID 19220615
1-ethyl-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 118911713
bis(3,4-difluorophenyl) propanedioate
CID 90195185

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl) 3-[4-(2,3-difluoro-4-propylphenyl)phenyl]propanoate?
The IUPAC name of (3,4-difluorophenyl) 3-[4-(2,3-difluoro-4-propylphenyl)phenyl]propanoate (CID 118858708) is (3,4-difluorophenyl) 3-[4-(2,3-difluoro-4-propylphenyl)phenyl]propanoate.
What is the SMILES notation for (3,4-difluorophenyl) 3-[4-(2,3-difluoro-4-propylphenyl)phenyl]propanoate?
The canonical SMILES for (3,4-difluorophenyl) 3-[4-(2,3-difluoro-4-propylphenyl)phenyl]propanoate is CCCc1ccc(-c2ccc(CCC(=O)Oc3ccc(F)c(F)c3)cc2)c(F)c1F.
What is the InChIKey of (3,4-difluorophenyl) 3-[4-(2,3-difluoro-4-propylphenyl)phenyl]propanoate?
The InChIKey is HAOOFCDQYOCJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4O2/c1-2-3-17-9-11-19(24(28)23(17)27)16-7-4-15(5-8-16)6-13-22(29)30-18-10-12-20(25)21(26)14-18/h4-5,7-12,14H,2-3,6,13H2,1H3.
What are the key properties of (3,4-difluorophenyl) 3-[4-(2,3-difluoro-4-propylphenyl)phenyl]propanoate?
(3,4-difluorophenyl) 3-[4-(2,3-difluoro-4-propylphenyl)phenyl]propanoate has a molecular weight of 416.41 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) 3-[4-(2,3-difluoro-4-propylphenyl)phenyl]propanoate is sourced from PubChem (CID 118858708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).