[7-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 4-cyanobenzoate

C40H39NO7 — CID 89267574

IUPAC[7-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 4-cyanobenzoate
SMILESCCC1(COCCCCOc2ccc(C(=O)Oc3ccc4c(c3)C(C)(C)c3cc(OC(=O)c5ccc(C#N)cc5)ccc3-4)cc2)COC1
InChIInChI=1S/C40H39NO7/c1-4-40(25-45-26-40)24-44-19-5-6-20-46-30-13-11-29(12-14-30)38(43)48-32-16-18-34-33-17-15-31(21-35(33)39(2,3)36(34)22-32)47-37(42)28-9-7-27(23-41)8-10-28/h7-18,21-22H,4-6,19-20,24-26H2,1-3H3
InChIKeyHHERPAFDJNWCPL-UHFFFAOYSA-N
MW645.75 g/mol
LogP7.91
Rot. Bonds13

About [7-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 4-cyanobenzoate

[7-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 4-cyanobenzoate (PubChem CID 89267574) has the molecular formula C40H39NO7 and a molecular weight of 645.75 g/mol. Its IUPAC name is [7-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 4-cyanobenzoate.

Molecular Properties

Compound Name[7-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 4-cyanobenzoate
PubChem CID89267574
Molecular FormulaC40H39NO7
Molecular Weight645.75 g/mol
Exact Mass645.27
IUPAC Name[7-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 4-cyanobenzoate
SMILESCCC1(COCCCCOc2ccc(C(=O)Oc3ccc4c(c3)C(C)(C)c3cc(OC(=O)c5ccc(C#N)cc5)ccc3-4)cc2)COC1
InChIInChI=1S/C40H39NO7/c1-4-40(25-45-26-40)24-44-19-5-6-20-46-30-13-11-29(12-14-30)38(43)48-32-16-18-34-33-17-15-31(21-35(33)39(2,3)36(34)22-32)47-37(42)28-9-7-27(23-41)8-10-28/h7-18,21-22H,4-6,19-20,24-26H2,1-3H3
InChIKeyHHERPAFDJNWCPL-UHFFFAOYSA-N
XLogP7.91
TPSA104.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.75
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoate
CID 58586858
[4-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoyl]oxyphenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate
CID 102214597
[2,4,5-tris[[4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoyl]oxy]phenyl] 4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoate
CID 58690043
methyl 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate
CID 59197240
[4-(trifluoromethoxy)phenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate
CID 59767509
1-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethanone
CID 59318851
[4-[4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-3-fluorophenyl]-3-fluorophenyl]-2-fluorophenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate
CID 163605741
[9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 58586871
[4-(2-prop-2-enoyloxyethoxy)phenyl] 4-[4-[(1-ethylcyclobutyl)methoxy]butoxy]benzoate;[4-(2-prop-2-enoyloxyethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate
CID 157156197
[9-methyl-7-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-nonoxybenzoate
CID 58586889
[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl] 7-isocyano-9-methyl-9H-fluorene-2-carboxylate
CID 58586922
[9,9-dimethyl-7-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyfluoren-2-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 121308051

Frequently Asked Questions

What is the IUPAC name of [7-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 4-cyanobenzoate?
The IUPAC name of [7-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 4-cyanobenzoate (CID 89267574) is [7-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 4-cyanobenzoate.
What is the SMILES notation for [7-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 4-cyanobenzoate?
The canonical SMILES for [7-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 4-cyanobenzoate is CCC1(COCCCCOc2ccc(C(=O)Oc3ccc4c(c3)C(C)(C)c3cc(OC(=O)c5ccc(C#N)cc5)ccc3-4)cc2)COC1.
What is the InChIKey of [7-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 4-cyanobenzoate?
The InChIKey is HHERPAFDJNWCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39NO7/c1-4-40(25-45-26-40)24-44-19-5-6-20-46-30-13-11-29(12-14-30)38(43)48-32-16-18-34-33-17-15-31(21-35(33)39(2,3)36(34)22-32)47-37(42)28-9-7-27(23-41)8-10-28/h7-18,21-22H,4-6,19-20,24-26H2,1-3H3.
What are the key properties of [7-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 4-cyanobenzoate?
[7-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 4-cyanobenzoate has a molecular weight of 645.75 g/mol, XLogP of 7.91, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 4-cyanobenzoate is sourced from PubChem (CID 89267574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).