3-[4-[4-(7-pentyl-9H-fluoren-2-yl)phenyl]phenoxy]propyl prop-2-enoate

C36H36O3 — CID 23527476

IUPAC3-[4-[4-(7-pentyl-9H-fluoren-2-yl)phenyl]phenoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1ccc(-c2ccc(-c3ccc4c(c3)Cc3cc(CCCCC)ccc3-4)cc2)cc1
InChIInChI=1S/C36H36O3/c1-3-5-6-8-26-9-19-34-31(23-26)25-32-24-30(16-20-35(32)34)29-12-10-27(11-13-29)28-14-17-33(18-15-28)38-21-7-22-39-36(37)4-2/h4,9-20,23-24H,2-3,5-8,21-22,25H2,1H3
InChIKeyOYFUDAKUHIGAHJ-UHFFFAOYSA-N
MW516.68 g/mol
LogP8.82
Rot. Bonds12

About 3-[4-[4-(7-pentyl-9H-fluoren-2-yl)phenyl]phenoxy]propyl prop-2-enoate

3-[4-[4-(7-pentyl-9H-fluoren-2-yl)phenyl]phenoxy]propyl prop-2-enoate (PubChem CID 23527476) has the molecular formula C36H36O3 and a molecular weight of 516.68 g/mol. Its IUPAC name is 3-[4-[4-(7-pentyl-9H-fluoren-2-yl)phenyl]phenoxy]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[4-[4-(7-pentyl-9H-fluoren-2-yl)phenyl]phenoxy]propyl prop-2-enoate
PubChem CID23527476
Molecular FormulaC36H36O3
Molecular Weight516.68 g/mol
Exact Mass516.27
IUPAC Name3-[4-[4-(7-pentyl-9H-fluoren-2-yl)phenyl]phenoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1ccc(-c2ccc(-c3ccc4c(c3)Cc3cc(CCCCC)ccc3-4)cc2)cc1
InChIInChI=1S/C36H36O3/c1-3-5-6-8-26-9-19-34-31(23-26)25-32-24-30(16-20-35(32)34)29-12-10-27(11-13-29)28-14-17-33(18-15-28)38-21-7-22-39-36(37)4-2/h4,9-20,23-24H,2-3,5-8,21-22,25H2,1H3
InChIKeyOYFUDAKUHIGAHJ-UHFFFAOYSA-N
XLogP8.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 58.82
H-Bond Donors ≤ 50
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

2-[5-(4-heptylphenyl)-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl prop-2-enoate
CID 134193675
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate
CID 118216311
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 100992588
6-[4-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]hexyl prop-2-enoate
CID 87610857
3-[[5,11,17,23-tetrahexyl-26,27-bis(3-hydroxypropoxy)-28-(3-prop-2-enoyloxypropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl prop-2-enoate
CID 161415652
[2-fluoro-4-[2-(7-pentoxy-9H-fluoren-2-yl)ethyl]phenyl] prop-2-enoate
CID 22630261
2-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]ethenyl]phenyl]ethyl prop-2-enoate
CID 130373833
2-[[5,11,17,23-tetrahexyl-26,27-bis(2-hydroxyethoxy)-28-(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl prop-2-enoate;2-[[5,11,17,23-tetrahexyl-26,28-bis(2-hydroxyethoxy)-27-(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl prop-2-enoate;2-[[5,11,17,23-tetrahexyl-26,27,28-tris(2-hydroxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl prop-2-enoate
CID 158351541
3-[[6-[2-[7-[2-[6-(3-prop-2-enoyloxypropoxy)-3-pyridinyl]ethyl]-9H-fluoren-2-yl]ethyl]-3-pyridinyl]oxy]propyl prop-2-enoate
CID 23527489
[4-(4-ethylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;pentakis([4-(4-methylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate);[4-(4-pentylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158853417
6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59459924

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(7-pentyl-9H-fluoren-2-yl)phenyl]phenoxy]propyl prop-2-enoate?
The IUPAC name of 3-[4-[4-(7-pentyl-9H-fluoren-2-yl)phenyl]phenoxy]propyl prop-2-enoate (CID 23527476) is 3-[4-[4-(7-pentyl-9H-fluoren-2-yl)phenyl]phenoxy]propyl prop-2-enoate.
What is the SMILES notation for 3-[4-[4-(7-pentyl-9H-fluoren-2-yl)phenyl]phenoxy]propyl prop-2-enoate?
The canonical SMILES for 3-[4-[4-(7-pentyl-9H-fluoren-2-yl)phenyl]phenoxy]propyl prop-2-enoate is C=CC(=O)OCCCOc1ccc(-c2ccc(-c3ccc4c(c3)Cc3cc(CCCCC)ccc3-4)cc2)cc1.
What is the InChIKey of 3-[4-[4-(7-pentyl-9H-fluoren-2-yl)phenyl]phenoxy]propyl prop-2-enoate?
The InChIKey is OYFUDAKUHIGAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36O3/c1-3-5-6-8-26-9-19-34-31(23-26)25-32-24-30(16-20-35(32)34)29-12-10-27(11-13-29)28-14-17-33(18-15-28)38-21-7-22-39-36(37)4-2/h4,9-20,23-24H,2-3,5-8,21-22,25H2,1H3.
What are the key properties of 3-[4-[4-(7-pentyl-9H-fluoren-2-yl)phenyl]phenoxy]propyl prop-2-enoate?
3-[4-[4-(7-pentyl-9H-fluoren-2-yl)phenyl]phenoxy]propyl prop-2-enoate has a molecular weight of 516.68 g/mol, XLogP of 8.82, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(7-pentyl-9H-fluoren-2-yl)phenyl]phenoxy]propyl prop-2-enoate is sourced from PubChem (CID 23527476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).