2-[5-[2-ethyl-4-[2-(4-methylphenyl)ethyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl prop-2-enoate

C33H40O5 — CID 135141580

IUPAC2-[5-[2-ethyl-4-[2-(4-methylphenyl)ethyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1cc(-c2ccc(CCc3ccc(C)cc3)cc2CC)ccc1OCCC(CO)CO
InChIInChI=1S/C33H40O5/c1-4-28-20-26(11-10-25-8-6-24(3)7-9-25)12-14-31(28)29-13-15-32(37-18-16-27(22-34)23-35)30(21-29)17-19-38-33(36)5-2/h5-9,12-15,20-21,27,34-35H,2,4,10-11,16-19,22-23H2,1,3H3
InChIKeyATBHZYHFRUGBPI-UHFFFAOYSA-N
MW516.68 g/mol
LogP5.65
Rot. Bonds15

About 2-[5-[2-ethyl-4-[2-(4-methylphenyl)ethyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl prop-2-enoate

2-[5-[2-ethyl-4-[2-(4-methylphenyl)ethyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl prop-2-enoate (PubChem CID 135141580) has the molecular formula C33H40O5 and a molecular weight of 516.68 g/mol. Its IUPAC name is 2-[5-[2-ethyl-4-[2-(4-methylphenyl)ethyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[5-[2-ethyl-4-[2-(4-methylphenyl)ethyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl prop-2-enoate
PubChem CID135141580
Molecular FormulaC33H40O5
Molecular Weight516.68 g/mol
Exact Mass516.29
IUPAC Name2-[5-[2-ethyl-4-[2-(4-methylphenyl)ethyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1cc(-c2ccc(CCc3ccc(C)cc3)cc2CC)ccc1OCCC(CO)CO
InChIInChI=1S/C33H40O5/c1-4-28-20-26(11-10-25-8-6-24(3)7-9-25)12-14-31(28)29-13-15-32(37-18-16-27(22-34)23-35)30(21-29)17-19-38-33(36)5-2/h5-9,12-15,20-21,27,34-35H,2,4,10-11,16-19,22-23H2,1,3H3
InChIKeyATBHZYHFRUGBPI-UHFFFAOYSA-N
XLogP5.65
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[2-ethyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl prop-2-enoate
CID 135139312
[5-[4-hydroxy-3-(hydroxymethyl)butyl]-2-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]methyl prop-2-enoate
CID 145122789
2-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl 2-methylprop-2-enoate
CID 138735535
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-[5-(2-ethylphenyl)-2-[4-(2-hydroxyethyl)phenyl]-3-(2-prop-2-enoyloxyethyl)phenyl]ethyl prop-2-enoate
CID 134200594
2-[5-(4-heptylphenyl)-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl prop-2-enoate
CID 134193675
2-[2-[2-[(E)-but-2-enoxy]ethyl]-4-(2-ethyl-4-propylphenyl)phenoxy]ethanol
CID 134193109
3-[4-[3-ethyl-4-[4-[4-hydroxy-3-(hydroxymethyl)butoxy]-3,5-bis[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 118360634
2-[5-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl 2-methylprop-2-enoate
CID 139377629
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-(hydroxymethyl)phenyl]phenyl]methyl prop-2-enoate
CID 134193871
2-[2-(2-hydroxyethyl)-5-(4-propylphenyl)phenyl]ethyl prop-2-enoate
CID 134193082
3-[3-ethyl-4-[3-ethyl-4-(4-methylphenyl)phenyl]phenyl]propan-1-ol
CID 118150545

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-ethyl-4-[2-(4-methylphenyl)ethyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl prop-2-enoate?
The IUPAC name of 2-[5-[2-ethyl-4-[2-(4-methylphenyl)ethyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl prop-2-enoate (CID 135141580) is 2-[5-[2-ethyl-4-[2-(4-methylphenyl)ethyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[5-[2-ethyl-4-[2-(4-methylphenyl)ethyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl prop-2-enoate?
The canonical SMILES for 2-[5-[2-ethyl-4-[2-(4-methylphenyl)ethyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl prop-2-enoate is C=CC(=O)OCCc1cc(-c2ccc(CCc3ccc(C)cc3)cc2CC)ccc1OCCC(CO)CO.
What is the InChIKey of 2-[5-[2-ethyl-4-[2-(4-methylphenyl)ethyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl prop-2-enoate?
The InChIKey is ATBHZYHFRUGBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O5/c1-4-28-20-26(11-10-25-8-6-24(3)7-9-25)12-14-31(28)29-13-15-32(37-18-16-27(22-34)23-35)30(21-29)17-19-38-33(36)5-2/h5-9,12-15,20-21,27,34-35H,2,4,10-11,16-19,22-23H2,1,3H3.
What are the key properties of 2-[5-[2-ethyl-4-[2-(4-methylphenyl)ethyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl prop-2-enoate?
2-[5-[2-ethyl-4-[2-(4-methylphenyl)ethyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl prop-2-enoate has a molecular weight of 516.68 g/mol, XLogP of 5.65, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-ethyl-4-[2-(4-methylphenyl)ethyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl prop-2-enoate is sourced from PubChem (CID 135141580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).