[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl prop-2-enoate

C32H38O3 — CID 134193508

IUPAC[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1cc(-c2ccc(-c3ccc(CCCCC)cc3)cc2CC)ccc1CCCO
InChIInChI=1S/C32H38O3/c1-4-7-8-10-24-12-14-27(15-13-24)28-18-19-31(25(5-2)21-28)29-17-16-26(11-9-20-33)30(22-29)23-35-32(34)6-3/h6,12-19,21-22,33H,3-5,7-11,20,23H2,1-2H3
InChIKeyWTNMWOCGEKLNEG-UHFFFAOYSA-N
MW470.65 g/mol
LogP7.47
Rot. Bonds13

About [5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl prop-2-enoate

[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl prop-2-enoate (PubChem CID 134193508) has the molecular formula C32H38O3 and a molecular weight of 470.65 g/mol. Its IUPAC name is [5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl prop-2-enoate
PubChem CID134193508
Molecular FormulaC32H38O3
Molecular Weight470.65 g/mol
Exact Mass470.28
IUPAC Name[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1cc(-c2ccc(-c3ccc(CCCCC)cc3)cc2CC)ccc1CCCO
InChIInChI=1S/C32H38O3/c1-4-7-8-10-24-12-14-27(15-13-24)28-18-19-31(25(5-2)21-28)29-17-16-26(11-9-20-33)30(22-29)23-35-32(34)6-3/h6,12-19,21-22,33H,3-5,7-11,20,23H2,1-2H3
InChIKeyWTNMWOCGEKLNEG-UHFFFAOYSA-N
XLogP7.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 57.47
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-[4-(3-hydroxypropyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl prop-2-enoate
CID 134193671
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-(hydroxymethyl)phenyl]phenyl]methyl prop-2-enoate
CID 134193871
[5-[4-(hydroxymethyl)phenyl]-2-(4-pentylphenyl)phenyl]methyl prop-2-enoate
CID 134193698
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193365
2-[5-(4-heptylphenyl)-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl prop-2-enoate
CID 134193675
[2-[2-[4-(hydroxymethyl)phenyl]ethyl]-5-(4-methylphenyl)phenyl]methyl prop-2-enoate
CID 145121937
3-ethyl-4-[4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]phenol
CID 139457480
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate
CID 134193399
2-ethyl-4-[4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 142281639
[2-[2-[4-(hydroxymethyl)phenyl]ethyl]-5-phenylphenyl]methyl prop-2-enoate
CID 134200547
2-[2-[6-[4-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]naphthalen-2-yl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate
CID 134193926
4-[3-ethyl-4-[3-ethyl-4-(4-hexylphenyl)phenyl]phenyl]butan-1-ol;2-[3-ethyl-4-[3-ethyl-4-(4-hexylphenyl)phenyl]phenyl]ethanol;[3-ethyl-4-[3-ethyl-4-(4-hexylphenyl)phenyl]phenyl]methanol;5-[3-ethyl-4-[3-ethyl-4-(4-hexylphenyl)phenyl]phenyl]pentan-1-ol;3-[3-ethyl-4-[3-ethyl-4-(4-hexylphenyl)phenyl]phenyl]propan-1-ol;4-[4-[2-ethyl-4-(4-methylphenyl)phenyl]phenyl]butan-1-ol;2-[4-[2-ethyl-4-(4-methylphenyl)phenyl]phenyl]ethanol;[4-[2-ethyl-4-(4-methylphenyl)phenyl]phenyl]methanol;5-[4-[2-ethyl-4-(4-methylphenyl)phenyl]phenyl]pentan-1-ol;3-[4-[2-ethyl-4-(4-methylphenyl)phenyl]phenyl]propan-1-ol
CID 159856324

Frequently Asked Questions

What is the IUPAC name of [5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl prop-2-enoate?
The IUPAC name of [5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl prop-2-enoate (CID 134193508) is [5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl prop-2-enoate.
What is the SMILES notation for [5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl prop-2-enoate?
The canonical SMILES for [5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl prop-2-enoate is C=CC(=O)OCc1cc(-c2ccc(-c3ccc(CCCCC)cc3)cc2CC)ccc1CCCO.
What is the InChIKey of [5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl prop-2-enoate?
The InChIKey is WTNMWOCGEKLNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O3/c1-4-7-8-10-24-12-14-27(15-13-24)28-18-19-31(25(5-2)21-28)29-17-16-26(11-9-20-33)30(22-29)23-35-32(34)6-3/h6,12-19,21-22,33H,3-5,7-11,20,23H2,1-2H3.
What are the key properties of [5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl prop-2-enoate?
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl prop-2-enoate has a molecular weight of 470.65 g/mol, XLogP of 7.47, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl prop-2-enoate is sourced from PubChem (CID 134193508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).