[2-[2-fluoro-4-(hydroxymethyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate

C29H31FO3 — CID 134193635

IUPAC[2-[2-fluoro-4-(hydroxymethyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(-c2ccc(CCCCC)cc2)ccc1-c1ccc(CO)cc1F
InChIInChI=1S/C29H31FO3/c1-4-5-6-7-21-8-11-23(12-9-21)24-13-15-26(25(17-24)19-33-29(32)20(2)3)27-14-10-22(18-31)16-28(27)30/h8-17,31H,2,4-7,18-19H2,1,3H3
InChIKeyIMDNGYXRVKAGEK-UHFFFAOYSA-N
MW446.56 g/mol
LogP7.00
Rot. Bonds10

About [2-[2-fluoro-4-(hydroxymethyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate

[2-[2-fluoro-4-(hydroxymethyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate (PubChem CID 134193635) has the molecular formula C29H31FO3 and a molecular weight of 446.56 g/mol. Its IUPAC name is [2-[2-fluoro-4-(hydroxymethyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[2-fluoro-4-(hydroxymethyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate
PubChem CID134193635
Molecular FormulaC29H31FO3
Molecular Weight446.56 g/mol
Exact Mass446.23
IUPAC Name[2-[2-fluoro-4-(hydroxymethyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(-c2ccc(CCCCC)cc2)ccc1-c1ccc(CO)cc1F
InChIInChI=1S/C29H31FO3/c1-4-5-6-7-21-8-11-23(12-9-21)24-13-15-26(25(17-24)19-33-29(32)20(2)3)27-14-10-22(18-31)16-28(27)30/h8-17,31H,2,4-7,18-19H2,1,3H3
InChIKeyIMDNGYXRVKAGEK-UHFFFAOYSA-N
XLogP7.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.56
LogP ≤ 57.00
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-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]-5-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193563
[5-(hydroxymethyl)-2-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193104
2-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193331
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate
CID 134193399
[2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-octylphenyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 155200133
3-[5-[4-(2-fluoro-4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134193418
[2-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]phenyl]-5-heptylphenyl]methyl 2-methylprop-2-enoate
CID 134193728
[5-[4-(hydroxymethyl)phenyl]-2-(4-pentylphenyl)phenyl]methyl prop-2-enoate
CID 134193698
[(E)-3-[5-[2-fluoro-4-(4-pentylphenyl)phenyl]-2-[(E)-3-hydroxyprop-1-enyl]phenyl]prop-2-enyl] 2-methylprop-2-enoate
CID 134193437
[2-(hydroxymethyl)-5-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193028
2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[4-[4-(2-fluoro-4-heptylphenyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate
CID 155156624
2-[2-(2-fluoro-4-propylphenyl)-5-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193114

Frequently Asked Questions

What is the IUPAC name of [2-[2-fluoro-4-(hydroxymethyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [2-[2-fluoro-4-(hydroxymethyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate (CID 134193635) is [2-[2-fluoro-4-(hydroxymethyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [2-[2-fluoro-4-(hydroxymethyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [2-[2-fluoro-4-(hydroxymethyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1cc(-c2ccc(CCCCC)cc2)ccc1-c1ccc(CO)cc1F.
What is the InChIKey of [2-[2-fluoro-4-(hydroxymethyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate?
The InChIKey is IMDNGYXRVKAGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FO3/c1-4-5-6-7-21-8-11-23(12-9-21)24-13-15-26(25(17-24)19-33-29(32)20(2)3)27-14-10-22(18-31)16-28(27)30/h8-17,31H,2,4-7,18-19H2,1,3H3.
What are the key properties of [2-[2-fluoro-4-(hydroxymethyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate?
[2-[2-fluoro-4-(hydroxymethyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 446.56 g/mol, XLogP of 7.00, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-fluoro-4-(hydroxymethyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 134193635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).