2-[2-[4-[4-(hydroxymethyl)phenyl]phenyl]-3-(2-methylprop-2-enoyloxymethyl)-5-pentylphenoxy]ethyl 2-methylprop-2-enoate

C35H40O6 — CID 134193756

IUPAC2-[2-[4-[4-(hydroxymethyl)phenyl]phenyl]-3-(2-methylprop-2-enoyloxymethyl)-5-pentylphenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1cc(CCCCC)cc(COC(=O)C(=C)C)c1-c1ccc(-c2ccc(CO)cc2)cc1
InChIInChI=1S/C35H40O6/c1-6-7-8-9-27-20-31(23-41-35(38)25(4)5)33(32(21-27)39-18-19-40-34(37)24(2)3)30-16-14-29(15-17-30)28-12-10-26(22-36)11-13-28/h10-17,20-21,36H,2,4,6-9,18-19,22-23H2,1,3,5H3
InChIKeyOJOOJUSDXIPDJO-UHFFFAOYSA-N
MW556.70 g/mol
LogP7.36
Rot. Bonds15

About 2-[2-[4-[4-(hydroxymethyl)phenyl]phenyl]-3-(2-methylprop-2-enoyloxymethyl)-5-pentylphenoxy]ethyl 2-methylprop-2-enoate

2-[2-[4-[4-(hydroxymethyl)phenyl]phenyl]-3-(2-methylprop-2-enoyloxymethyl)-5-pentylphenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 134193756) has the molecular formula C35H40O6 and a molecular weight of 556.70 g/mol. Its IUPAC name is 2-[2-[4-[4-(hydroxymethyl)phenyl]phenyl]-3-(2-methylprop-2-enoyloxymethyl)-5-pentylphenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[4-[4-(hydroxymethyl)phenyl]phenyl]-3-(2-methylprop-2-enoyloxymethyl)-5-pentylphenoxy]ethyl 2-methylprop-2-enoate
PubChem CID134193756
Molecular FormulaC35H40O6
Molecular Weight556.70 g/mol
Exact Mass556.28
IUPAC Name2-[2-[4-[4-(hydroxymethyl)phenyl]phenyl]-3-(2-methylprop-2-enoyloxymethyl)-5-pentylphenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1cc(CCCCC)cc(COC(=O)C(=C)C)c1-c1ccc(-c2ccc(CO)cc2)cc1
InChIInChI=1S/C35H40O6/c1-6-7-8-9-27-20-31(23-41-35(38)25(4)5)33(32(21-27)39-18-19-40-34(37)24(2)3)30-16-14-29(15-17-30)28-12-10-26(22-36)11-13-28/h10-17,20-21,36H,2,4,6-9,18-19,22-23H2,1,3,5H3
InChIKeyOJOOJUSDXIPDJO-UHFFFAOYSA-N
XLogP7.36
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.70
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate
CID 134193399
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193433
[2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-octylphenyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 155200133
2-[2-(hydroxymethyl)-5-(4-propylphenyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193047
[2-[2-fluoro-4-(hydroxymethyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193635
2-[2-[4-(hydroxymethyl)phenyl]-5-methylphenoxy]ethyl 2-methylprop-2-enoate
CID 134200446
[2-(2-hydroxyethoxy)-5-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193027
[5-(hydroxymethyl)-2-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193104
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
[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-[2-[4-[4-(hydroxymethyl)phenyl]phenyl]-3-(2-methylprop-2-enoyloxymethyl)-5-pentylphenoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-[4-[4-(hydroxymethyl)phenyl]phenyl]-3-(2-methylprop-2-enoyloxymethyl)-5-pentylphenoxy]ethyl 2-methylprop-2-enoate (CID 134193756) is 2-[2-[4-[4-(hydroxymethyl)phenyl]phenyl]-3-(2-methylprop-2-enoyloxymethyl)-5-pentylphenoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[4-[4-(hydroxymethyl)phenyl]phenyl]-3-(2-methylprop-2-enoyloxymethyl)-5-pentylphenoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[4-[4-(hydroxymethyl)phenyl]phenyl]-3-(2-methylprop-2-enoyloxymethyl)-5-pentylphenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1cc(CCCCC)cc(COC(=O)C(=C)C)c1-c1ccc(-c2ccc(CO)cc2)cc1.
What is the InChIKey of 2-[2-[4-[4-(hydroxymethyl)phenyl]phenyl]-3-(2-methylprop-2-enoyloxymethyl)-5-pentylphenoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is OJOOJUSDXIPDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40O6/c1-6-7-8-9-27-20-31(23-41-35(38)25(4)5)33(32(21-27)39-18-19-40-34(37)24(2)3)30-16-14-29(15-17-30)28-12-10-26(22-36)11-13-28/h10-17,20-21,36H,2,4,6-9,18-19,22-23H2,1,3,5H3.
What are the key properties of 2-[2-[4-[4-(hydroxymethyl)phenyl]phenyl]-3-(2-methylprop-2-enoyloxymethyl)-5-pentylphenoxy]ethyl 2-methylprop-2-enoate?
2-[2-[4-[4-(hydroxymethyl)phenyl]phenyl]-3-(2-methylprop-2-enoyloxymethyl)-5-pentylphenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 556.70 g/mol, XLogP of 7.36, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-(hydroxymethyl)phenyl]phenyl]-3-(2-methylprop-2-enoyloxymethyl)-5-pentylphenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 134193756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).