2-[3-(2-fluoro-4-propylphenyl)-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate

C27H31FO6 — CID 135164073

IUPAC2-[3-(2-fluoro-4-propylphenyl)-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCCc1cc(CCOC(=O)C(=C)CO)cc(-c2ccc(CCC)cc2F)c1
InChIInChI=1S/C27H31FO6/c1-4-5-20-6-7-24(25(28)15-20)23-13-21(8-10-33-26(31)18(2)16-29)12-22(14-23)9-11-34-27(32)19(3)17-30/h6-7,12-15,29-30H,2-5,8-11,16-17H2,1H3
InChIKeyDMOXCBRUYOGERE-UHFFFAOYSA-N
MW470.54 g/mol
LogP3.71
Rot. Bonds13

About 2-[3-(2-fluoro-4-propylphenyl)-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate

2-[3-(2-fluoro-4-propylphenyl)-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 135164073) has the molecular formula C27H31FO6 and a molecular weight of 470.54 g/mol. Its IUPAC name is 2-[3-(2-fluoro-4-propylphenyl)-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name2-[3-(2-fluoro-4-propylphenyl)-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate
PubChem CID135164073
Molecular FormulaC27H31FO6
Molecular Weight470.54 g/mol
Exact Mass470.21
IUPAC Name2-[3-(2-fluoro-4-propylphenyl)-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCCc1cc(CCOC(=O)C(=C)CO)cc(-c2ccc(CCC)cc2F)c1
InChIInChI=1S/C27H31FO6/c1-4-5-20-6-7-24(25(28)15-20)23-13-21(8-10-33-26(31)18(2)16-29)12-22(14-23)9-11-34-27(32)19(3)17-30/h6-7,12-15,29-30H,2-5,8-11,16-17H2,1H3
InChIKeyDMOXCBRUYOGERE-UHFFFAOYSA-N
XLogP3.71
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate
CID 139525424
2-[2-(2-fluoro-4-propylphenyl)-5-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193114
2-[3-[2-(3-hydroxypropanoyloxy)ethyl]-5-[4-(6-pentylnaphthalen-2-yl)phenyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 163755739
[5-(2-fluoro-4-propylphenyl)-2-(2-hydroxyethoxy)phenyl] 2-methylprop-2-enoate
CID 134193060
4-(2-fluoro-4-propylphenyl)phenol
CID 139457311
2-[4-(2-fluoro-4-propylphenyl)phenyl]ethanol
CID 134432733
1-[4-(2-fluoro-4-propylphenyl)phenoxy]-2-methylidenepropane-1,3-diol
CID 134244927
[4-(2-fluoro-4-hexylphenyl)phenyl] 2-methylidenebutanoate
CID 153494838
[4-[2-fluoro-4-(4-hexylphenyl)phenyl]phenyl]methyl 2-methylidenepentanoate
CID 157333452
ethane;2-fluoro-4-(3-methoxybut-3-enyl)-1-(4-propylphenyl)benzene;hydrogen peroxide
CID 144914338
[3-[4-[3-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate
CID 139525437
2-[3-[2-[2-(methylaminomethyl)prop-2-enoyloxy]ethyl]-5-(4-pentylphenyl)phenyl]ethyl 2-(methylaminomethyl)prop-2-enoate
CID 134245630

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-fluoro-4-propylphenyl)-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of 2-[3-(2-fluoro-4-propylphenyl)-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate (CID 135164073) is 2-[3-(2-fluoro-4-propylphenyl)-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for 2-[3-(2-fluoro-4-propylphenyl)-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for 2-[3-(2-fluoro-4-propylphenyl)-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCCc1cc(CCOC(=O)C(=C)CO)cc(-c2ccc(CCC)cc2F)c1.
What is the InChIKey of 2-[3-(2-fluoro-4-propylphenyl)-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is DMOXCBRUYOGERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FO6/c1-4-5-20-6-7-24(25(28)15-20)23-13-21(8-10-33-26(31)18(2)16-29)12-22(14-23)9-11-34-27(32)19(3)17-30/h6-7,12-15,29-30H,2-5,8-11,16-17H2,1H3.
What are the key properties of 2-[3-(2-fluoro-4-propylphenyl)-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate?
2-[3-(2-fluoro-4-propylphenyl)-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 470.54 g/mol, XLogP of 3.71, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-fluoro-4-propylphenyl)-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 135164073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).