2-[5-(4-heptylphenyl)-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl prop-2-enoate

C32H38O4 — CID 134193675

IUPAC2-[5-(4-heptylphenyl)-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1cc(-c2ccc(CCCCCCC)cc2)ccc1-c1ccc(OCCO)cc1
InChIInChI=1S/C32H38O4/c1-3-5-6-7-8-9-25-10-12-26(13-11-25)28-16-19-31(29(24-28)20-22-36-32(34)4-2)27-14-17-30(18-15-27)35-23-21-33/h4,10-19,24,33H,2-3,5-9,20-23H2,1H3
InChIKeyJFYZUSOEVMBHJN-UHFFFAOYSA-N
MW486.65 g/mol
LogP7.18
Rot. Bonds15

About 2-[5-(4-heptylphenyl)-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl prop-2-enoate

2-[5-(4-heptylphenyl)-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl prop-2-enoate (PubChem CID 134193675) has the molecular formula C32H38O4 and a molecular weight of 486.65 g/mol. Its IUPAC name is 2-[5-(4-heptylphenyl)-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[5-(4-heptylphenyl)-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl prop-2-enoate
PubChem CID134193675
Molecular FormulaC32H38O4
Molecular Weight486.65 g/mol
Exact Mass486.28
IUPAC Name2-[5-(4-heptylphenyl)-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1cc(-c2ccc(CCCCCCC)cc2)ccc1-c1ccc(OCCO)cc1
InChIInChI=1S/C32H38O4/c1-3-5-6-7-8-9-25-10-12-26(13-11-25)28-16-19-31(29(24-28)20-22-36-32(34)4-2)27-14-17-30(18-15-27)35-23-21-33/h4,10-19,24,33H,2-3,5-9,20-23H2,1H3
InChIKeyJFYZUSOEVMBHJN-UHFFFAOYSA-N
XLogP7.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-ethyl-4-(4-hexylphenyl)phenyl]phenoxy]ethanol
CID 163793056
[2-[4-(3-hydroxypropyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl prop-2-enoate
CID 134193671
[5-[4-(hydroxymethyl)phenyl]-2-(4-pentylphenyl)phenyl]methyl prop-2-enoate
CID 134193698
2-[3-(hydroxymethyl)-7-(4-pentylphenyl)naphthalen-2-yl]ethyl prop-2-enoate
CID 134193101
2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 100992588
3-[4-[4-(7-pentyl-9H-fluoren-2-yl)phenyl]phenoxy]propyl prop-2-enoate
CID 23527476
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-(hydroxymethyl)phenyl]phenyl]methyl prop-2-enoate
CID 134193871
2-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]ethenyl]phenyl]ethyl prop-2-enoate
CID 130373833
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl prop-2-enoate
CID 134193508
6-[4-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]hexyl prop-2-enoate
CID 87610857
2-[2-(2-hydroxyethyl)-5-(4-propylphenyl)phenyl]ethyl prop-2-enoate
CID 134193082
[4-(4-octylphenyl)phenyl] prop-2-enoate
CID 20751952

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-heptylphenyl)-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl prop-2-enoate?
The IUPAC name of 2-[5-(4-heptylphenyl)-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl prop-2-enoate (CID 134193675) is 2-[5-(4-heptylphenyl)-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[5-(4-heptylphenyl)-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl prop-2-enoate?
The canonical SMILES for 2-[5-(4-heptylphenyl)-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl prop-2-enoate is C=CC(=O)OCCc1cc(-c2ccc(CCCCCCC)cc2)ccc1-c1ccc(OCCO)cc1.
What is the InChIKey of 2-[5-(4-heptylphenyl)-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl prop-2-enoate?
The InChIKey is JFYZUSOEVMBHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O4/c1-3-5-6-7-8-9-25-10-12-26(13-11-25)28-16-19-31(29(24-28)20-22-36-32(34)4-2)27-14-17-30(18-15-27)35-23-21-33/h4,10-19,24,33H,2-3,5-9,20-23H2,1H3.
What are the key properties of 2-[5-(4-heptylphenyl)-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl prop-2-enoate?
2-[5-(4-heptylphenyl)-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl prop-2-enoate has a molecular weight of 486.65 g/mol, XLogP of 7.18, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-heptylphenyl)-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl prop-2-enoate is sourced from PubChem (CID 134193675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).