[5-[2,6-difluoro-4-(2-fluorophenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl 2-methylprop-2-enoate

C26H23F3O3 — CID 134200827

IUPAC[5-[2,6-difluoro-4-(2-fluorophenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(-c2c(F)cc(-c3ccccc3F)cc2F)ccc1CCCO
InChIInChI=1S/C26H23F3O3/c1-16(2)26(31)32-15-20-12-18(10-9-17(20)6-5-11-30)25-23(28)13-19(14-24(25)29)21-7-3-4-8-22(21)27/h3-4,7-10,12-14,30H,1,5-6,11,15H2,2H3
InChIKeyGPBGDMDTTJXUQL-UHFFFAOYSA-N
MW440.46 g/mol
LogP5.98
Rot. Bonds8

About [5-[2,6-difluoro-4-(2-fluorophenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl 2-methylprop-2-enoate

[5-[2,6-difluoro-4-(2-fluorophenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl 2-methylprop-2-enoate (PubChem CID 134200827) has the molecular formula C26H23F3O3 and a molecular weight of 440.46 g/mol. Its IUPAC name is [5-[2,6-difluoro-4-(2-fluorophenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-[2,6-difluoro-4-(2-fluorophenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl 2-methylprop-2-enoate
PubChem CID134200827
Molecular FormulaC26H23F3O3
Molecular Weight440.46 g/mol
Exact Mass440.16
IUPAC Name[5-[2,6-difluoro-4-(2-fluorophenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(-c2c(F)cc(-c3ccccc3F)cc2F)ccc1CCCO
InChIInChI=1S/C26H23F3O3/c1-16(2)26(31)32-15-20-12-18(10-9-17(20)6-5-11-30)25-23(28)13-19(14-24(25)29)21-7-3-4-8-22(21)27/h3-4,7-10,12-14,30H,1,5-6,11,15H2,2H3
InChIKeyGPBGDMDTTJXUQL-UHFFFAOYSA-N
XLogP5.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.46
LogP ≤ 55.98
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

[5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate
CID 145122358
[5-[2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]-2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate
CID 145122040
[5-[2-fluoro-4-(2-fluoro-4-phenylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate
CID 134201012
2-[5-(2-fluoro-4-methylphenyl)-2-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134200354
2-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193331
3-[2-(3-hydroxypropyl)-5-(4-propylphenyl)phenyl]propyl 2-methylprop-2-enoate
CID 134193029
3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethyl)phenyl]propyl 2-methylprop-2-enoate
CID 134200718
[2-fluoro-4-(2-fluorophenyl)phenyl] 2-methylprop-2-enoate
CID 138567323
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193365
[2-(2-hydroxyethoxy)-5-(4-phenylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134200774
[2-(hydroxymethyl)-5-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193028
2-[4-(3-fluoro-4-phenylphenyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 67641327

Frequently Asked Questions

What is the IUPAC name of [5-[2,6-difluoro-4-(2-fluorophenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [5-[2,6-difluoro-4-(2-fluorophenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl 2-methylprop-2-enoate (CID 134200827) is [5-[2,6-difluoro-4-(2-fluorophenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [5-[2,6-difluoro-4-(2-fluorophenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [5-[2,6-difluoro-4-(2-fluorophenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1cc(-c2c(F)cc(-c3ccccc3F)cc2F)ccc1CCCO.
What is the InChIKey of [5-[2,6-difluoro-4-(2-fluorophenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl 2-methylprop-2-enoate?
The InChIKey is GPBGDMDTTJXUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3O3/c1-16(2)26(31)32-15-20-12-18(10-9-17(20)6-5-11-30)25-23(28)13-19(14-24(25)29)21-7-3-4-8-22(21)27/h3-4,7-10,12-14,30H,1,5-6,11,15H2,2H3.
What are the key properties of [5-[2,6-difluoro-4-(2-fluorophenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl 2-methylprop-2-enoate?
[5-[2,6-difluoro-4-(2-fluorophenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 440.46 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2,6-difluoro-4-(2-fluorophenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 134200827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).