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

C28H30O3 — CID 134193698

IUPAC[5-[4-(hydroxymethyl)phenyl]-2-(4-pentylphenyl)phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1cc(-c2ccc(CO)cc2)ccc1-c1ccc(CCCCC)cc1
InChIInChI=1S/C28H30O3/c1-3-5-6-7-21-8-14-24(15-9-21)27-17-16-25(18-26(27)20-31-28(30)4-2)23-12-10-22(19-29)11-13-23/h4,8-18,29H,2-3,5-7,19-20H2,1H3
InChIKeyXEPOXUKNKUCIQL-UHFFFAOYSA-N
MW414.55 g/mol
LogP6.47
Rot. Bonds10

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

[5-[4-(hydroxymethyl)phenyl]-2-(4-pentylphenyl)phenyl]methyl prop-2-enoate (PubChem CID 134193698) has the molecular formula C28H30O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is [5-[4-(hydroxymethyl)phenyl]-2-(4-pentylphenyl)phenyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[5-[4-(hydroxymethyl)phenyl]-2-(4-pentylphenyl)phenyl]methyl prop-2-enoate
PubChem CID134193698
Molecular FormulaC28H30O3
Molecular Weight414.55 g/mol
Exact Mass414.22
IUPAC Name[5-[4-(hydroxymethyl)phenyl]-2-(4-pentylphenyl)phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1cc(-c2ccc(CO)cc2)ccc1-c1ccc(CCCCC)cc1
InChIInChI=1S/C28H30O3/c1-3-5-6-7-21-8-14-24(15-9-21)27-17-16-25(18-26(27)20-31-28(30)4-2)23-12-10-22(19-29)11-13-23/h4,8-18,29H,2-3,5-7,19-20H2,1H3
InChIKeyXEPOXUKNKUCIQL-UHFFFAOYSA-N
XLogP6.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 56.47
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

[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-(hydroxymethyl)phenyl]phenyl]methyl prop-2-enoate
CID 134193871
[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
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
[2-[2-fluoro-4-(hydroxymethyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193635
[2-[2-[4-(hydroxymethyl)phenyl]ethyl]-5-phenylphenyl]methyl prop-2-enoate
CID 134200547
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
[4-(4-octylphenyl)phenyl] prop-2-enoate
CID 20751952
2-[2-(3-aminopropyl)-5-[2-fluoro-4-(4-pentylphenyl)phenyl]phenoxy]ethyl prop-2-enoate
CID 134193541

Frequently Asked Questions

What is the IUPAC name of [5-[4-(hydroxymethyl)phenyl]-2-(4-pentylphenyl)phenyl]methyl prop-2-enoate?
The IUPAC name of [5-[4-(hydroxymethyl)phenyl]-2-(4-pentylphenyl)phenyl]methyl prop-2-enoate (CID 134193698) is [5-[4-(hydroxymethyl)phenyl]-2-(4-pentylphenyl)phenyl]methyl prop-2-enoate.
What is the SMILES notation for [5-[4-(hydroxymethyl)phenyl]-2-(4-pentylphenyl)phenyl]methyl prop-2-enoate?
The canonical SMILES for [5-[4-(hydroxymethyl)phenyl]-2-(4-pentylphenyl)phenyl]methyl prop-2-enoate is C=CC(=O)OCc1cc(-c2ccc(CO)cc2)ccc1-c1ccc(CCCCC)cc1.
What is the InChIKey of [5-[4-(hydroxymethyl)phenyl]-2-(4-pentylphenyl)phenyl]methyl prop-2-enoate?
The InChIKey is XEPOXUKNKUCIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O3/c1-3-5-6-7-21-8-14-24(15-9-21)27-17-16-25(18-26(27)20-31-28(30)4-2)23-12-10-22(19-29)11-13-23/h4,8-18,29H,2-3,5-7,19-20H2,1H3.
What are the key properties of [5-[4-(hydroxymethyl)phenyl]-2-(4-pentylphenyl)phenyl]methyl prop-2-enoate?
[5-[4-(hydroxymethyl)phenyl]-2-(4-pentylphenyl)phenyl]methyl prop-2-enoate has a molecular weight of 414.55 g/mol, XLogP of 6.47, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(hydroxymethyl)phenyl]-2-(4-pentylphenyl)phenyl]methyl prop-2-enoate is sourced from PubChem (CID 134193698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).