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

C36H38O3 — CID 134193871

IUPAC[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-(hydroxymethyl)phenyl]phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1cc(-c2ccc(-c3ccc(CCCCC)cc3)cc2CC)ccc1-c1ccc(CO)cc1
InChIInChI=1S/C36H38O3/c1-4-7-8-9-26-10-14-29(15-11-26)31-18-20-34(28(5-2)22-31)32-19-21-35(30-16-12-27(24-37)13-17-30)33(23-32)25-39-36(38)6-3/h6,10-23,37H,3-5,7-9,24-25H2,1-2H3
InChIKeyAHKAFQVXJVCYRP-UHFFFAOYSA-N
MW518.70 g/mol
LogP8.70
Rot. Bonds12

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

[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-(hydroxymethyl)phenyl]phenyl]methyl prop-2-enoate (PubChem CID 134193871) has the molecular formula C36H38O3 and a molecular weight of 518.70 g/mol. Its IUPAC name is [5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-(hydroxymethyl)phenyl]phenyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-(hydroxymethyl)phenyl]phenyl]methyl prop-2-enoate
PubChem CID134193871
Molecular FormulaC36H38O3
Molecular Weight518.70 g/mol
Exact Mass518.28
IUPAC Name[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-(hydroxymethyl)phenyl]phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1cc(-c2ccc(-c3ccc(CCCCC)cc3)cc2CC)ccc1-c1ccc(CO)cc1
InChIInChI=1S/C36H38O3/c1-4-7-8-9-26-10-14-29(15-11-26)31-18-20-34(28(5-2)22-31)32-19-21-35(30-16-12-27(24-37)13-17-30)33(23-32)25-39-36(38)6-3/h6,10-23,37H,3-5,7-9,24-25H2,1-2H3
InChIKeyAHKAFQVXJVCYRP-UHFFFAOYSA-N
XLogP8.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 58.70
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

[5-[4-(hydroxymethyl)phenyl]-2-(4-pentylphenyl)phenyl]methyl prop-2-enoate
CID 134193698
[2-[4-(3-hydroxypropyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl prop-2-enoate
CID 134193671
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl prop-2-enoate
CID 134193508
2-[5-(4-heptylphenyl)-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl prop-2-enoate
CID 134193675
3-ethyl-4-[4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]phenol
CID 139457480
2-ethyl-4-[4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 142281639
2-[3-(hydroxymethyl)-7-(4-pentylphenyl)naphthalen-2-yl]ethyl prop-2-enoate
CID 134193101
[2-[2-[4-(hydroxymethyl)phenyl]ethyl]-5-(4-methylphenyl)phenyl]methyl prop-2-enoate
CID 145121937
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate
CID 134193399
[2-[2-fluoro-4-(hydroxymethyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193635
2-[5-[2-ethyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl prop-2-enoate
CID 135139312
[2-[2-[4-(hydroxymethyl)phenyl]ethyl]-5-phenylphenyl]methyl prop-2-enoate
CID 134200547

Frequently Asked Questions

What is the IUPAC name of [5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-(hydroxymethyl)phenyl]phenyl]methyl prop-2-enoate?
The IUPAC name of [5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-(hydroxymethyl)phenyl]phenyl]methyl prop-2-enoate (CID 134193871) is [5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-(hydroxymethyl)phenyl]phenyl]methyl prop-2-enoate.
What is the SMILES notation for [5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-(hydroxymethyl)phenyl]phenyl]methyl prop-2-enoate?
The canonical SMILES for [5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-(hydroxymethyl)phenyl]phenyl]methyl prop-2-enoate is C=CC(=O)OCc1cc(-c2ccc(-c3ccc(CCCCC)cc3)cc2CC)ccc1-c1ccc(CO)cc1.
What is the InChIKey of [5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-(hydroxymethyl)phenyl]phenyl]methyl prop-2-enoate?
The InChIKey is AHKAFQVXJVCYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38O3/c1-4-7-8-9-26-10-14-29(15-11-26)31-18-20-34(28(5-2)22-31)32-19-21-35(30-16-12-27(24-37)13-17-30)33(23-32)25-39-36(38)6-3/h6,10-23,37H,3-5,7-9,24-25H2,1-2H3.
What are the key properties of [5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-(hydroxymethyl)phenyl]phenyl]methyl prop-2-enoate?
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-(hydroxymethyl)phenyl]phenyl]methyl prop-2-enoate has a molecular weight of 518.70 g/mol, XLogP of 8.70, 12 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-[4-(hydroxymethyl)phenyl]phenyl]methyl prop-2-enoate is sourced from PubChem (CID 134193871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).