2-[2-[2-[3-fluoro-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]phenyl]ethyl prop-2-enoate

C28H29FO3 — CID 134198088

IUPAC2-[2-[2-[3-fluoro-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1ccccc1CCc1ccc(-c2ccc(CCCO)cc2)c(F)c1
InChIInChI=1S/C28H29FO3/c1-2-28(31)32-19-17-24-8-4-3-7-23(24)13-11-22-12-16-26(27(29)20-22)25-14-9-21(10-15-25)6-5-18-30/h2-4,7-10,12,14-16,20,30H,1,5-6,11,13,17-19H2
InChIKeyGYSRYEWTFOXHHO-UHFFFAOYSA-N
MW432.54 g/mol
LogP5.47
Rot. Bonds11

About 2-[2-[2-[3-fluoro-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]phenyl]ethyl prop-2-enoate

2-[2-[2-[3-fluoro-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]phenyl]ethyl prop-2-enoate (PubChem CID 134198088) has the molecular formula C28H29FO3 and a molecular weight of 432.54 g/mol. Its IUPAC name is 2-[2-[2-[3-fluoro-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]phenyl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[2-[2-[3-fluoro-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]phenyl]ethyl prop-2-enoate
PubChem CID134198088
Molecular FormulaC28H29FO3
Molecular Weight432.54 g/mol
Exact Mass432.21
IUPAC Name2-[2-[2-[3-fluoro-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1ccccc1CCc1ccc(-c2ccc(CCCO)cc2)c(F)c1
InChIInChI=1S/C28H29FO3/c1-2-28(31)32-19-17-24-8-4-3-7-23(24)13-11-22-12-16-26(27(29)20-22)25-14-9-21(10-15-25)6-5-18-30/h2-4,7-10,12,14-16,20,30H,1,5-6,11,13,17-19H2
InChIKeyGYSRYEWTFOXHHO-UHFFFAOYSA-N
XLogP5.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.54
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[5-(2-ethylphenyl)-2-[4-(2-hydroxyethyl)phenyl]-3-(2-prop-2-enoyloxyethyl)phenyl]ethyl prop-2-enoate
CID 134200594
6-[4-[2-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]ethyl]phenoxy]hexyl prop-2-enoate
CID 54436164
2-[4-[4-(2-prop-2-enoyloxyethyl)phenyl]phenyl]ethyl prop-2-enoate
CID 58556788
4-(4-phenylphenyl)butyl prop-2-enoate
CID 171768287
4-(3-fluoro-4-phenylphenyl)butan-1-ol
CID 172805530
2-[2-(2-hydroxyethyl)-5-(4-propylphenyl)phenyl]ethyl prop-2-enoate
CID 134193082
[2-[4-(3-hydroxypropyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl prop-2-enoate
CID 134193671
2-[5-(4-heptylphenyl)-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl prop-2-enoate
CID 134193675
2-[5-(2-fluoro-4-phenylphenyl)-2-(hydroxymethyl)phenoxy]ethyl prop-2-enoate
CID 134200809
6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59768932
2-(2-chlorophenyl)ethyl prop-2-enoate
CID 18316827
6-[3-(6-hydroxyhexyl)phenyl]hexyl prop-2-enoate
CID 89073143

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-fluoro-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]phenyl]ethyl prop-2-enoate?
The IUPAC name of 2-[2-[2-[3-fluoro-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]phenyl]ethyl prop-2-enoate (CID 134198088) is 2-[2-[2-[3-fluoro-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]phenyl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[2-[2-[3-fluoro-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]phenyl]ethyl prop-2-enoate?
The canonical SMILES for 2-[2-[2-[3-fluoro-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]phenyl]ethyl prop-2-enoate is C=CC(=O)OCCc1ccccc1CCc1ccc(-c2ccc(CCCO)cc2)c(F)c1.
What is the InChIKey of 2-[2-[2-[3-fluoro-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]phenyl]ethyl prop-2-enoate?
The InChIKey is GYSRYEWTFOXHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FO3/c1-2-28(31)32-19-17-24-8-4-3-7-23(24)13-11-22-12-16-26(27(29)20-22)25-14-9-21(10-15-25)6-5-18-30/h2-4,7-10,12,14-16,20,30H,1,5-6,11,13,17-19H2.
What are the key properties of 2-[2-[2-[3-fluoro-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]phenyl]ethyl prop-2-enoate?
2-[2-[2-[3-fluoro-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]phenyl]ethyl prop-2-enoate has a molecular weight of 432.54 g/mol, XLogP of 5.47, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-fluoro-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]phenyl]ethyl prop-2-enoate is sourced from PubChem (CID 134198088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).