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

C22H25FO3 — CID 134193114

IUPAC2-[2-(2-fluoro-4-propylphenyl)-5-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1cc(CO)ccc1-c1ccc(CCC)cc1F
InChIInChI=1S/C22H25FO3/c1-4-5-16-6-9-20(21(23)13-16)19-8-7-17(14-24)12-18(19)10-11-26-22(25)15(2)3/h6-9,12-13,24H,2,4-5,10-11,14H2,1,3H3
InChIKeyQXPHORUHQLYQAB-UHFFFAOYSA-N
MW356.44 g/mol
LogP4.60
Rot. Bonds8

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

2-[2-(2-fluoro-4-propylphenyl)-5-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate (PubChem CID 134193114) has the molecular formula C22H25FO3 and a molecular weight of 356.44 g/mol. Its IUPAC name is 2-[2-(2-fluoro-4-propylphenyl)-5-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-(2-fluoro-4-propylphenyl)-5-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate
PubChem CID134193114
Molecular FormulaC22H25FO3
Molecular Weight356.44 g/mol
Exact Mass356.18
IUPAC Name2-[2-(2-fluoro-4-propylphenyl)-5-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1cc(CO)ccc1-c1ccc(CCC)cc1F
InChIInChI=1S/C22H25FO3/c1-4-5-16-6-9-20(21(23)13-16)19-8-7-17(14-24)12-18(19)10-11-26-22(25)15(2)3/h6-9,12-13,24H,2,4-5,10-11,14H2,1,3H3
InChIKeyQXPHORUHQLYQAB-UHFFFAOYSA-N
XLogP4.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 54.60
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

2-[2-(2-fluoro-4-methylphenyl)-5-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134200385
3-[4-[2-[4-[2-ethyl-4-(3-hydroxypropyl)phenyl]-3-fluorophenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate
CID 118699996
[5-(hydroxymethyl)-2-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193104
[2-[2-fluoro-4-(hydroxymethyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193635
2-[2-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-5-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 145121894
2-[3-(2-fluoro-4-propylphenyl)-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135164073
2-[5-decyl-2-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193213
2-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]-5-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193563
2-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193331
[5-(2-fluoro-4-propylphenyl)-2-(2-hydroxyethoxy)phenyl] 2-methylprop-2-enoate
CID 134193060
2-[4-[4-[4-[3,3-bis(hydroxymethyl)pentyl]-2-ethylphenyl]-3-fluorophenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 118699982
3-[5-[4-(2-fluoro-4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134193418

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluoro-4-propylphenyl)-5-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-(2-fluoro-4-propylphenyl)-5-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate (CID 134193114) is 2-[2-(2-fluoro-4-propylphenyl)-5-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-(2-fluoro-4-propylphenyl)-5-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-(2-fluoro-4-propylphenyl)-5-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1cc(CO)ccc1-c1ccc(CCC)cc1F.
What is the InChIKey of 2-[2-(2-fluoro-4-propylphenyl)-5-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate?
The InChIKey is QXPHORUHQLYQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FO3/c1-4-5-16-6-9-20(21(23)13-16)19-8-7-17(14-24)12-18(19)10-11-26-22(25)15(2)3/h6-9,12-13,24H,2,4-5,10-11,14H2,1,3H3.
What are the key properties of 2-[2-(2-fluoro-4-propylphenyl)-5-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate?
2-[2-(2-fluoro-4-propylphenyl)-5-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 356.44 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluoro-4-propylphenyl)-5-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 134193114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).