2-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate

C31H35FO3 — CID 134193331

IUPAC2-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1cc(-c2ccc(-c3ccc(CCCCC)cc3)c(F)c2)ccc1CCO
InChIInChI=1S/C31H35FO3/c1-4-5-6-7-23-8-10-25(11-9-23)29-15-14-27(21-30(29)32)26-13-12-24(16-18-33)28(20-26)17-19-35-31(34)22(2)3/h8-15,20-21,33H,2,4-7,16-19H2,1,3H3
InChIKeyFRDMWIVXJRJBCW-UHFFFAOYSA-N
MW474.62 g/mol
LogP7.09
Rot. Bonds12

About 2-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate

2-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate (PubChem CID 134193331) has the molecular formula C31H35FO3 and a molecular weight of 474.62 g/mol. Its IUPAC name is 2-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate
PubChem CID134193331
Molecular FormulaC31H35FO3
Molecular Weight474.62 g/mol
Exact Mass474.26
IUPAC Name2-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1cc(-c2ccc(-c3ccc(CCCCC)cc3)c(F)c2)ccc1CCO
InChIInChI=1S/C31H35FO3/c1-4-5-6-7-23-8-10-25(11-9-23)29-15-14-27(21-30(29)32)26-13-12-24(16-18-33)28(20-26)17-19-35-31(34)22(2)3/h8-15,20-21,33H,2,4-7,16-19H2,1,3H3
InChIKeyFRDMWIVXJRJBCW-UHFFFAOYSA-N
XLogP7.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.62
LogP ≤ 57.09
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

2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193365
2-[5-(2-fluoro-4-methylphenyl)-2-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134200354
2-[2-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate
CID 134193731
2-[2-[6-[4-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]naphthalen-2-yl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate
CID 134193926
2-[5-decyl-2-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193213
3-[5-[4-(2-fluoro-4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134193418
4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]butyl 2-methylprop-2-enoate
CID 122660298
2-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]-5-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193563
[2-[2-fluoro-4-(hydroxymethyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193635
3-[2-(hydroxymethyl)-5-[2-methyl-4-(4-pentylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 134193297
3-[5-[2-ethyl-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]phenyl]propyl 2-methylprop-2-enoate
CID 126700924
[2-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]phenyl]-5-heptylphenyl]methyl 2-methylprop-2-enoate
CID 134193728

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate (CID 134193331) is 2-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1cc(-c2ccc(-c3ccc(CCCCC)cc3)c(F)c2)ccc1CCO.
What is the InChIKey of 2-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate?
The InChIKey is FRDMWIVXJRJBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FO3/c1-4-5-6-7-23-8-10-25(11-9-23)29-15-14-27(21-30(29)32)26-13-12-24(16-18-33)28(20-26)17-19-35-31(34)22(2)3/h8-15,20-21,33H,2,4-7,16-19H2,1,3H3.
What are the key properties of 2-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate?
2-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 474.62 g/mol, XLogP of 7.09, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 134193331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).