[4-fluoro-2-[4-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]benzoyl]oxyphenyl] 4-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]benzoate

C44H49FO8 — CID 18979607

IUPAC[4-fluoro-2-[4-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]benzoyl]oxyphenyl] 4-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]benzoate
SMILESC=CC(=O)OCCCC1CCC(c2ccc(C(=O)Oc3ccc(F)cc3OC(=O)c3ccc(C4CCC(CCCOC(=O)C=C)CC4)cc3)cc2)CC1
InChIInChI=1S/C44H49FO8/c1-3-41(46)50-27-5-7-30-9-13-32(14-10-30)34-17-21-36(22-18-34)43(48)52-39-26-25-38(45)29-40(39)53-44(49)37-23-19-35(20-24-37)33-15-11-31(12-16-33)8-6-28-51-42(47)4-2/h3-4,17-26,29-33H,1-2,5-16,27-28H2
InChIKeyQTSRHKZINUNPOI-UHFFFAOYSA-N
MW724.87 g/mol
LogP9.83
Rot. Bonds16

About [4-fluoro-2-[4-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]benzoyl]oxyphenyl] 4-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]benzoate

[4-fluoro-2-[4-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]benzoyl]oxyphenyl] 4-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]benzoate (PubChem CID 18979607) has the molecular formula C44H49FO8 and a molecular weight of 724.87 g/mol. Its IUPAC name is [4-fluoro-2-[4-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]benzoyl]oxyphenyl] 4-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]benzoate.

Molecular Properties

Compound Name[4-fluoro-2-[4-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]benzoyl]oxyphenyl] 4-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]benzoate
PubChem CID18979607
Molecular FormulaC44H49FO8
Molecular Weight724.87 g/mol
Exact Mass724.34
IUPAC Name[4-fluoro-2-[4-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]benzoyl]oxyphenyl] 4-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]benzoate
SMILESC=CC(=O)OCCCC1CCC(c2ccc(C(=O)Oc3ccc(F)cc3OC(=O)c3ccc(C4CCC(CCCOC(=O)C=C)CC4)cc3)cc2)CC1
InChIInChI=1S/C44H49FO8/c1-3-41(46)50-27-5-7-30-9-13-32(14-10-30)34-17-21-36(22-18-34)43(48)52-39-26-25-38(45)29-40(39)53-44(49)37-23-19-35(20-24-37)33-15-11-31(12-16-33)8-6-28-51-42(47)4-2/h3-4,17-26,29-33H,1-2,5-16,27-28H2
InChIKeyQTSRHKZINUNPOI-UHFFFAOYSA-N
XLogP9.83
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.87
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]propyl prop-2-enoate
CID 59360278
[4-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 20645975
(2-cyanophenyl) 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoate
CID 67676741
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 156734561
[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 23355747
[3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoate
CID 70119068
(2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)benzoate
CID 19765607
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate
CID 21036152
[2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 158987086
[3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 89154465
(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)benzoate
CID 19103692
(4-ethoxy-2,3-difluorophenyl) 4-[4-(5-fluorohex-4-enyl)cyclohexyl]benzoate
CID 123349918

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-[4-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]benzoyl]oxyphenyl] 4-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]benzoate?
The IUPAC name of [4-fluoro-2-[4-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]benzoyl]oxyphenyl] 4-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]benzoate (CID 18979607) is [4-fluoro-2-[4-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]benzoyl]oxyphenyl] 4-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]benzoate.
What is the SMILES notation for [4-fluoro-2-[4-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]benzoyl]oxyphenyl] 4-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]benzoate?
The canonical SMILES for [4-fluoro-2-[4-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]benzoyl]oxyphenyl] 4-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]benzoate is C=CC(=O)OCCCC1CCC(c2ccc(C(=O)Oc3ccc(F)cc3OC(=O)c3ccc(C4CCC(CCCOC(=O)C=C)CC4)cc3)cc2)CC1.
What is the InChIKey of [4-fluoro-2-[4-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]benzoyl]oxyphenyl] 4-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]benzoate?
The InChIKey is QTSRHKZINUNPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49FO8/c1-3-41(46)50-27-5-7-30-9-13-32(14-10-30)34-17-21-36(22-18-34)43(48)52-39-26-25-38(45)29-40(39)53-44(49)37-23-19-35(20-24-37)33-15-11-31(12-16-33)8-6-28-51-42(47)4-2/h3-4,17-26,29-33H,1-2,5-16,27-28H2.
What are the key properties of [4-fluoro-2-[4-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]benzoyl]oxyphenyl] 4-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]benzoate?
[4-fluoro-2-[4-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]benzoyl]oxyphenyl] 4-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]benzoate has a molecular weight of 724.87 g/mol, XLogP of 9.83, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-[4-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]benzoyl]oxyphenyl] 4-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]benzoate is sourced from PubChem (CID 18979607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).