[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate

C32H38O4 — CID 134193399

IUPAC[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(-c2ccc(-c3ccc(CCCCC)cc3)cc2CC)ccc1OCCO
InChIInChI=1S/C32H38O4/c1-5-7-8-9-24-10-12-26(13-11-24)27-14-16-30(25(6-2)20-27)28-15-17-31(35-19-18-33)29(21-28)22-36-32(34)23(3)4/h10-17,20-21,33H,3,5-9,18-19,22H2,1-2,4H3
InChIKeyIDPSENMZVVIDER-UHFFFAOYSA-N
MW486.65 g/mol
LogP7.31
Rot. Bonds13

About [5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate

[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate (PubChem CID 134193399) has the molecular formula C32H38O4 and a molecular weight of 486.65 g/mol. Its IUPAC name is [5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate
PubChem CID134193399
Molecular FormulaC32H38O4
Molecular Weight486.65 g/mol
Exact Mass486.28
IUPAC Name[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(-c2ccc(-c3ccc(CCCCC)cc3)cc2CC)ccc1OCCO
InChIInChI=1S/C32H38O4/c1-5-7-8-9-24-10-12-26(13-11-24)27-14-16-30(25(6-2)20-27)28-15-17-31(35-19-18-33)29(21-28)22-36-32(34)23(3)4/h10-17,20-21,33H,3,5-9,18-19,22H2,1-2,4H3
InChIKeyIDPSENMZVVIDER-UHFFFAOYSA-N
XLogP7.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193433
[2-(2-hydroxyethoxy)-5-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193027
[5-(2-ethyl-4-phenylphenyl)-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate
CID 134200641
2-[4-ethyl-2-[3-ethyl-4-(4-pentylphenyl)phenyl]-5-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate
CID 134193598
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193365
[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-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-5,5-dimethylhexoxy]phenyl]ethyl 2-methylprop-2-enoate
CID 146589223
[2-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]phenyl]-5-heptylphenyl]methyl 2-methylprop-2-enoate
CID 134193728
3-[5-[2-ethyl-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]phenyl]propyl 2-methylprop-2-enoate
CID 126700924
2-[4-[2-ethyl-4-(4-hexylphenyl)phenyl]phenoxy]ethanol
CID 163793056
[2-(2-hydroxyethoxy)-5-(4-phenylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134200774

Frequently Asked Questions

What is the IUPAC name of [5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate (CID 134193399) is [5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1cc(-c2ccc(-c3ccc(CCCCC)cc3)cc2CC)ccc1OCCO.
What is the InChIKey of [5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate?
The InChIKey is IDPSENMZVVIDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O4/c1-5-7-8-9-24-10-12-26(13-11-24)27-14-16-30(25(6-2)20-27)28-15-17-31(35-19-18-33)29(21-28)22-36-32(34)23(3)4/h10-17,20-21,33H,3,5-9,18-19,22H2,1-2,4H3.
What are the key properties of [5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate?
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 486.65 g/mol, XLogP of 7.31, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 134193399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).