2-[5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate

C26H25FO4 — CID 134200656

IUPAC2-[5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1cc(-c2ccc(-c3ccc(C)cc3)cc2F)ccc1CO
InChIInChI=1S/C26H25FO4/c1-17(2)26(29)31-13-12-30-25-15-21(8-9-22(25)16-28)23-11-10-20(14-24(23)27)19-6-4-18(3)5-7-19/h4-11,14-15,28H,1,12-13,16H2,2-3H3
InChIKeyHODDCLFSNLPNSU-UHFFFAOYSA-N
MW420.48 g/mol
LogP5.46
Rot. Bonds8

About 2-[5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate

2-[5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 134200656) has the molecular formula C26H25FO4 and a molecular weight of 420.48 g/mol. Its IUPAC name is 2-[5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate
PubChem CID134200656
Molecular FormulaC26H25FO4
Molecular Weight420.48 g/mol
Exact Mass420.17
IUPAC Name2-[5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1cc(-c2ccc(-c3ccc(C)cc3)cc2F)ccc1CO
InChIInChI=1S/C26H25FO4/c1-17(2)26(29)31-13-12-30-25-15-21(8-9-22(25)16-28)23-11-10-20(14-24(23)27)19-6-4-18(3)5-7-19/h4-11,14-15,28H,1,12-13,16H2,2-3H3
InChIKeyHODDCLFSNLPNSU-UHFFFAOYSA-N
XLogP5.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.48
LogP ≤ 55.46
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'}

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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
2-[2-(hydroxymethyl)-5-(4-propylphenyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193047
2-[4-[3-fluoro-4-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 134598539
2-[2-(2-hydroxyethoxy)-5-(4-methylphenyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134200412
2-[5-(2-fluoro-4-phenylphenyl)-2-(hydroxymethyl)phenoxy]ethyl prop-2-enoate
CID 134200809
2-[4-(3-fluoro-4-phenylphenyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 67641327
2-[4-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 169027213
2-[5-(2-fluoro-4-methylphenyl)-2-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134200354
2-[2-(2-hydroxyethyl)-5-(2-methyl-4-phenylphenyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134200563
2-[4-[2-fluoro-4-[3-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 169027175
2-[4-[2-fluoro-4-[3-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate;2-[4-[4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 169258521

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate (CID 134200656) is 2-[5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1cc(-c2ccc(-c3ccc(C)cc3)cc2F)ccc1CO.
What is the InChIKey of 2-[5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is HODDCLFSNLPNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FO4/c1-17(2)26(29)31-13-12-30-25-15-21(8-9-22(25)16-28)23-11-10-20(14-24(23)27)19-6-4-18(3)5-7-19/h4-11,14-15,28H,1,12-13,16H2,2-3H3.
What are the key properties of 2-[5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate?
2-[5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 420.48 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 134200656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).