6-[4-[9-[4-(6-but-2-enoyloxyhexoxy)phenyl]fluoren-9-yl]phenoxy]hexyl but-2-enoate

C45H50O6 — CID 168867072

IUPAC6-[4-[9-[4-(6-but-2-enoyloxyhexoxy)phenyl]fluoren-9-yl]phenoxy]hexyl but-2-enoate
SMILESCC=CC(=O)OCCCCCCOc1ccc(C2(c3ccc(OCCCCCCOC(=O)C=CC)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C45H50O6/c1-3-17-43(46)50-33-15-7-5-13-31-48-37-27-23-35(24-28-37)45(41-21-11-9-19-39(41)40-20-10-12-22-42(40)45)36-25-29-38(30-26-36)49-32-14-6-8-16-34-51-44(47)18-4-2/h3-4,9-12,17-30H,5-8,13-16,31-34H2,1-2H3
InChIKeyXYKROOKQFHXZBL-UHFFFAOYSA-N
MW686.89 g/mol
LogP10.17
Rot. Bonds20

About 6-[4-[9-[4-(6-but-2-enoyloxyhexoxy)phenyl]fluoren-9-yl]phenoxy]hexyl but-2-enoate

6-[4-[9-[4-(6-but-2-enoyloxyhexoxy)phenyl]fluoren-9-yl]phenoxy]hexyl but-2-enoate (PubChem CID 168867072) has the molecular formula C45H50O6 and a molecular weight of 686.89 g/mol. Its IUPAC name is 6-[4-[9-[4-(6-but-2-enoyloxyhexoxy)phenyl]fluoren-9-yl]phenoxy]hexyl but-2-enoate.

Molecular Properties

Compound Name6-[4-[9-[4-(6-but-2-enoyloxyhexoxy)phenyl]fluoren-9-yl]phenoxy]hexyl but-2-enoate
PubChem CID168867072
Molecular FormulaC45H50O6
Molecular Weight686.89 g/mol
Exact Mass686.36
IUPAC Name6-[4-[9-[4-(6-but-2-enoyloxyhexoxy)phenyl]fluoren-9-yl]phenoxy]hexyl but-2-enoate
SMILESCC=CC(=O)OCCCCCCOc1ccc(C2(c3ccc(OCCCCCCOC(=O)C=CC)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C45H50O6/c1-3-17-43(46)50-33-15-7-5-13-31-48-37-27-23-35(24-28-37)45(41-21-11-9-19-39(41)40-20-10-12-22-42(40)45)36-25-29-38(30-26-36)49-32-14-6-8-16-34-51-44(47)18-4-2/h3-4,9-12,17-30H,5-8,13-16,31-34H2,1-2H3
InChIKeyXYKROOKQFHXZBL-UHFFFAOYSA-N
XLogP10.17
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.89
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[4-[9-(4-but-2-enoyloxyphenyl)fluoren-9-yl]phenyl] but-2-enoate
CID 77431190
6-[4-[2-[4-(6-but-2-enoyloxyhexoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]hexyl but-2-enoate
CID 168867077
2-[2-[4-[9-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]ethyl prop-2-enoate
CID 59702760
2-[4-[9-[4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethyl prop-2-enoate;2-[4-[9-[4-(2-prop-2-enoyloxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethyl prop-2-enoate
CID 160842245
5-[4-[9-(4-butoxyphenyl)fluoren-9-yl]phenoxy]pentan-2-one
CID 176819827
4-[9-[4-[4-[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]butoxy]phenyl]fluoren-9-yl]phenol
CID 118232233
[2-methyl-3-[2-[4-[9-[4-[2-(2-methyl-3-prop-2-enoyloxypropoxy)ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl] prop-2-enoate
CID 59702756
prop-2-enyl 3-[4-[9-[4-(3-oxo-3-prop-2-enoxypropoxy)phenyl]fluoren-9-yl]phenoxy]propanoate
CID 100914057
2-[4-[7-[4-(2-prop-2-enoyloxyethoxy)phenyl]benzo[a]phenalen-7-yl]phenoxy]ethyl prop-2-enoate
CID 118230473
9,9-bis(4-propoxyphenyl)fluorene;ethane
CID 90994081
4-(3-but-2-enoyloxypropoxy)benzoic acid
CID 57190413
2-methyl-6-[4-[9-[4-(5-methyl-3,4-dioxohex-5-enoxy)phenyl]fluoren-9-yl]phenoxy]hex-1-ene-3,4-dione
CID 66717671

Frequently Asked Questions

What is the IUPAC name of 6-[4-[9-[4-(6-but-2-enoyloxyhexoxy)phenyl]fluoren-9-yl]phenoxy]hexyl but-2-enoate?
The IUPAC name of 6-[4-[9-[4-(6-but-2-enoyloxyhexoxy)phenyl]fluoren-9-yl]phenoxy]hexyl but-2-enoate (CID 168867072) is 6-[4-[9-[4-(6-but-2-enoyloxyhexoxy)phenyl]fluoren-9-yl]phenoxy]hexyl but-2-enoate.
What is the SMILES notation for 6-[4-[9-[4-(6-but-2-enoyloxyhexoxy)phenyl]fluoren-9-yl]phenoxy]hexyl but-2-enoate?
The canonical SMILES for 6-[4-[9-[4-(6-but-2-enoyloxyhexoxy)phenyl]fluoren-9-yl]phenoxy]hexyl but-2-enoate is CC=CC(=O)OCCCCCCOc1ccc(C2(c3ccc(OCCCCCCOC(=O)C=CC)cc3)c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 6-[4-[9-[4-(6-but-2-enoyloxyhexoxy)phenyl]fluoren-9-yl]phenoxy]hexyl but-2-enoate?
The InChIKey is XYKROOKQFHXZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50O6/c1-3-17-43(46)50-33-15-7-5-13-31-48-37-27-23-35(24-28-37)45(41-21-11-9-19-39(41)40-20-10-12-22-42(40)45)36-25-29-38(30-26-36)49-32-14-6-8-16-34-51-44(47)18-4-2/h3-4,9-12,17-30H,5-8,13-16,31-34H2,1-2H3.
What are the key properties of 6-[4-[9-[4-(6-but-2-enoyloxyhexoxy)phenyl]fluoren-9-yl]phenoxy]hexyl but-2-enoate?
6-[4-[9-[4-(6-but-2-enoyloxyhexoxy)phenyl]fluoren-9-yl]phenoxy]hexyl but-2-enoate has a molecular weight of 686.89 g/mol, XLogP of 10.17, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[9-[4-(6-but-2-enoyloxyhexoxy)phenyl]fluoren-9-yl]phenoxy]hexyl but-2-enoate is sourced from PubChem (CID 168867072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).