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

C30H34O3 — CID 134193671

IUPAC[2-[4-(3-hydroxypropyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1cc(-c2ccc(CCCCC)cc2)ccc1-c1ccc(CCCO)cc1
InChIInChI=1S/C30H34O3/c1-3-5-6-8-23-10-14-25(15-11-23)27-18-19-29(28(21-27)22-33-30(32)4-2)26-16-12-24(13-17-26)9-7-20-31/h4,10-19,21,31H,2-3,5-9,20,22H2,1H3
InChIKeyVTQBYVOEUSDVFV-UHFFFAOYSA-N
MW442.60 g/mol
LogP6.91
Rot. Bonds12

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

[2-[4-(3-hydroxypropyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl prop-2-enoate (PubChem CID 134193671) has the molecular formula C30H34O3 and a molecular weight of 442.60 g/mol. Its IUPAC name is [2-[4-(3-hydroxypropyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[2-[4-(3-hydroxypropyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl prop-2-enoate
PubChem CID134193671
Molecular FormulaC30H34O3
Molecular Weight442.60 g/mol
Exact Mass442.25
IUPAC Name[2-[4-(3-hydroxypropyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1cc(-c2ccc(CCCCC)cc2)ccc1-c1ccc(CCCO)cc1
InChIInChI=1S/C30H34O3/c1-3-5-6-8-23-10-14-25(15-11-23)27-18-19-29(28(21-27)22-33-30(32)4-2)26-16-12-24(13-17-26)9-7-20-31/h4,10-19,21,31H,2-3,5-9,20,22H2,1H3
InChIKeyVTQBYVOEUSDVFV-UHFFFAOYSA-N
XLogP6.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 56.91
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
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl prop-2-enoate
CID 134193508
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-(hydroxymethyl)phenyl]phenyl]methyl prop-2-enoate
CID 134193871
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
3-ethyl-4-[4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]phenol
CID 139457480
[5-[2-(4-cyclohexylcyclohexyl)ethyl]-2-[4-(3-hydroxypropyl)phenyl]phenyl]methyl prop-2-enoate
CID 134201084
2-ethyl-4-[4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 142281639
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193365
[2-[2-[4-(hydroxymethyl)phenyl]ethyl]-5-(4-methylphenyl)phenyl]methyl prop-2-enoate
CID 145121937
[4-(4-octylphenyl)phenyl] prop-2-enoate
CID 20751952
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate
CID 134193399

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-hydroxypropyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl prop-2-enoate?
The IUPAC name of [2-[4-(3-hydroxypropyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl prop-2-enoate (CID 134193671) is [2-[4-(3-hydroxypropyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl prop-2-enoate.
What is the SMILES notation for [2-[4-(3-hydroxypropyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl prop-2-enoate?
The canonical SMILES for [2-[4-(3-hydroxypropyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl prop-2-enoate is C=CC(=O)OCc1cc(-c2ccc(CCCCC)cc2)ccc1-c1ccc(CCCO)cc1.
What is the InChIKey of [2-[4-(3-hydroxypropyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl prop-2-enoate?
The InChIKey is VTQBYVOEUSDVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O3/c1-3-5-6-8-23-10-14-25(15-11-23)27-18-19-29(28(21-27)22-33-30(32)4-2)26-16-12-24(13-17-26)9-7-20-31/h4,10-19,21,31H,2-3,5-9,20,22H2,1H3.
What are the key properties of [2-[4-(3-hydroxypropyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl prop-2-enoate?
[2-[4-(3-hydroxypropyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl prop-2-enoate has a molecular weight of 442.60 g/mol, XLogP of 6.91, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-hydroxypropyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl prop-2-enoate is sourced from PubChem (CID 134193671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).