[9,9-dimethyl-7-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenoxymethoxy]fluoren-2-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate

C51H56O10 — CID 118100042

IUPAC[9,9-dimethyl-7-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenoxymethoxy]fluoren-2-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C=COCOc2ccc3c(c2)C(C)(C)c2cc(OC(=O)C=Cc4ccc(OCCCCCCOC(=O)C=C)cc4)ccc2-3)cc1
InChIInChI=1S/C51H56O10/c1-5-48(52)58-32-13-9-7-11-30-56-40-20-15-38(16-21-40)19-28-50(54)61-43-25-27-45-44-26-24-42(35-46(44)51(3,4)47(45)36-43)60-37-55-34-29-39-17-22-41(23-18-39)57-31-12-8-10-14-33-59-49(53)6-2/h5-6,15-29,34-36H,1-2,7-14,30-33,37H2,3-4H3
InChIKeyDZZPTAGFULALSZ-UHFFFAOYSA-N
MW829.00 g/mol
LogP10.97
Rot. Bonds26

About [9,9-dimethyl-7-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenoxymethoxy]fluoren-2-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate

[9,9-dimethyl-7-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenoxymethoxy]fluoren-2-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate (PubChem CID 118100042) has the molecular formula C51H56O10 and a molecular weight of 829.00 g/mol. Its IUPAC name is [9,9-dimethyl-7-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenoxymethoxy]fluoren-2-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[9,9-dimethyl-7-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenoxymethoxy]fluoren-2-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
PubChem CID118100042
Molecular FormulaC51H56O10
Molecular Weight829.00 g/mol
Exact Mass828.39
IUPAC Name[9,9-dimethyl-7-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenoxymethoxy]fluoren-2-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C=COCOc2ccc3c(c2)C(C)(C)c2cc(OC(=O)C=Cc4ccc(OCCCCCCOC(=O)C=C)cc4)ccc2-3)cc1
InChIInChI=1S/C51H56O10/c1-5-48(52)58-32-13-9-7-11-30-56-40-20-15-38(16-21-40)19-28-50(54)61-43-25-27-45-44-26-24-42(35-46(44)51(3,4)47(45)36-43)60-37-55-34-29-39-17-22-41(23-18-39)57-31-12-8-10-14-33-59-49(53)6-2/h5-6,15-29,34-36H,1-2,7-14,30-33,37H2,3-4H3
InChIKeyDZZPTAGFULALSZ-UHFFFAOYSA-N
XLogP10.97
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.00
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[7-[3-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoyloxy]-9,9-dimethylfluoren-2-yl] 3-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
CID 118027453
[9,9-dimethyl-7-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]fluoren-2-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate
CID 121311031
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101360108
3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid
CID 67554557
6-prop-2-enoyloxyhexyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 134454514
(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid
CID 11208514
(4-prop-2-enoyloxyphenyl) (E)-3-(4-hexoxyphenyl)prop-2-enoate
CID 59668527
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
CID 59734899
8-[4-[(E)-3-oxo-3-[3,6,7,10,11-pentakis[(E)-3-[4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]triphenylen-2-yl]prop-1-enyl]phenoxy]octyl prop-2-enoate
CID 18415590
6-(4-formylphenoxy)hexyl prop-2-enoate;methanol
CID 145059918
12-(4-formylphenoxy)dodecyl prop-2-enoate
CID 174341299
[3-acetyl-4-[[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]amino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate
CID 20615344

Frequently Asked Questions

What is the IUPAC name of [9,9-dimethyl-7-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenoxymethoxy]fluoren-2-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate?
The IUPAC name of [9,9-dimethyl-7-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenoxymethoxy]fluoren-2-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate (CID 118100042) is [9,9-dimethyl-7-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenoxymethoxy]fluoren-2-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [9,9-dimethyl-7-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenoxymethoxy]fluoren-2-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate?
The canonical SMILES for [9,9-dimethyl-7-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenoxymethoxy]fluoren-2-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc(C=COCOc2ccc3c(c2)C(C)(C)c2cc(OC(=O)C=Cc4ccc(OCCCCCCOC(=O)C=C)cc4)ccc2-3)cc1.
What is the InChIKey of [9,9-dimethyl-7-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenoxymethoxy]fluoren-2-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate?
The InChIKey is DZZPTAGFULALSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H56O10/c1-5-48(52)58-32-13-9-7-11-30-56-40-20-15-38(16-21-40)19-28-50(54)61-43-25-27-45-44-26-24-42(35-46(44)51(3,4)47(45)36-43)60-37-55-34-29-39-17-22-41(23-18-39)57-31-12-8-10-14-33-59-49(53)6-2/h5-6,15-29,34-36H,1-2,7-14,30-33,37H2,3-4H3.
What are the key properties of [9,9-dimethyl-7-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenoxymethoxy]fluoren-2-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate?
[9,9-dimethyl-7-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenoxymethoxy]fluoren-2-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate has a molecular weight of 829.00 g/mol, XLogP of 10.97, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [9,9-dimethyl-7-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenoxymethoxy]fluoren-2-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 118100042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).