[2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-octylphenyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate

C35H40O5 — CID 155200133

IUPAC[2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-octylphenyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(-c2ccc(-c3ccc(CCCCCCCC)cc3)cc2)ccc1OC(=O)C(=C)CO
InChIInChI=1S/C35H40O5/c1-5-6-7-8-9-10-11-27-12-14-28(15-13-27)29-16-18-30(19-17-29)31-20-21-33(40-35(38)26(4)23-36)32(22-31)24-39-34(37)25(2)3/h12-22,36H,2,4-11,23-24H2,1,3H3
InChIKeyCTPGRMRVYGUUCV-UHFFFAOYSA-N
MW540.70 g/mol
LogP8.00
Rot. Bonds15

About [2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-octylphenyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate

[2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-octylphenyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 155200133) has the molecular formula C35H40O5 and a molecular weight of 540.70 g/mol. Its IUPAC name is [2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-octylphenyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-octylphenyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID155200133
Molecular FormulaC35H40O5
Molecular Weight540.70 g/mol
Exact Mass540.29
IUPAC Name[2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-octylphenyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(-c2ccc(-c3ccc(CCCCCCCC)cc3)cc2)ccc1OC(=O)C(=C)CO
InChIInChI=1S/C35H40O5/c1-5-6-7-8-9-10-11-27-12-14-28(15-13-27)29-16-18-30(19-17-29)31-20-21-33(40-35(38)26(4)23-36)32(22-31)24-39-34(37)25(2)3/h12-22,36H,2,4-11,23-24H2,1,3H3
InChIKeyCTPGRMRVYGUUCV-UHFFFAOYSA-N
XLogP8.00
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate
CID 134193399
[2-(2-hydroxyethoxy)-5-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193027
[2-[2-fluoro-4-(hydroxymethyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193635
[2-[3-hydroxypropyl(dimethyl)silyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 153277071
[4-[4-(2-methylprop-2-enoyloxy)-3-octadecylphenyl]phenyl] 2-methylprop-2-enoate
CID 154596484
[2-(hydroxymethyl)-5-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193028
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193433
[4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 159911565
[4-[2-fluoro-4-(4-hexylphenyl)phenyl]phenyl]methyl 2-methylidenepentanoate
CID 157333452
2-[2-[4-[4-(hydroxymethyl)phenyl]phenyl]-3-(2-methylprop-2-enoyloxymethyl)-5-pentylphenoxy]ethyl 2-methylprop-2-enoate
CID 134193756
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[(4-pentylphenyl)methoxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245895
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-methylprop-2-enoyloxymethyl)-4-[4-(4-octylphenyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-octylphenyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate (CID 155200133) is [2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-octylphenyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-octylphenyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-octylphenyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate is C=C(C)C(=O)OCc1cc(-c2ccc(-c3ccc(CCCCCCCC)cc3)cc2)ccc1OC(=O)C(=C)CO.
What is the InChIKey of [2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-octylphenyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is CTPGRMRVYGUUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40O5/c1-5-6-7-8-9-10-11-27-12-14-28(15-13-27)29-16-18-30(19-17-29)31-20-21-33(40-35(38)26(4)23-36)32(22-31)24-39-34(37)25(2)3/h12-22,36H,2,4-11,23-24H2,1,3H3.
What are the key properties of [2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-octylphenyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate?
[2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-octylphenyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 540.70 g/mol, XLogP of 8.00, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-octylphenyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 155200133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).