5-O-methyl 1-O-(3-trimethoxysilylpropyl) 2-[2-[4-[[(9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carbonyl]oxymethyl]phenyl]-8-hydroxy-4-methyl-5-oxooctyl]-4-ethyl-2-methylpentanedioate

C48H58N2O11Si — CID 59967361

IUPAC5-O-methyl 1-O-(3-trimethoxysilylpropyl) 2-[2-[4-[[(9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carbonyl]oxymethyl]phenyl]-8-hydroxy-4-methyl-5-oxooctyl]-4-ethyl-2-methylpentanedioate
SMILES[C-]#[N+]/C(C#N)=C1/c2ccccc2-c2c(C(=O)OCc3ccc(C(CC(C)C(=O)CCCO)CC(C)(CC(CC)C(=O)OC)C(=O)OCCC[Si](OC)(OC)OC)cc3)cccc21
InChIInChI=1S/C48H58N2O11Si/c1-9-34(45(53)56-5)28-48(3,47(55)60-25-14-26-62(57-6,58-7)59-8)29-36(27-32(2)42(52)19-13-24-51)35-22-20-33(21-23-35)31-61-46(54)40-18-12-17-39-43(40)37-15-10-11-16-38(37)44(39)41(30-49)50-4/h10-12,15-18,20-23,32,34,36,51H,9,13-14,19,24-29,31H2,1-3,5-8H3/b44-41-
InChIKeyZZBGXSBACAULLR-OYDBNLDZSA-N
MW867.08 g/mol
LogP8.47
Rot. Bonds24

About 5-O-methyl 1-O-(3-trimethoxysilylpropyl) 2-[2-[4-[[(9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carbonyl]oxymethyl]phenyl]-8-hydroxy-4-methyl-5-oxooctyl]-4-ethyl-2-methylpentanedioate

5-O-methyl 1-O-(3-trimethoxysilylpropyl) 2-[2-[4-[[(9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carbonyl]oxymethyl]phenyl]-8-hydroxy-4-methyl-5-oxooctyl]-4-ethyl-2-methylpentanedioate (PubChem CID 59967361) has the molecular formula C48H58N2O11Si and a molecular weight of 867.08 g/mol. Its IUPAC name is 5-O-methyl 1-O-(3-trimethoxysilylpropyl) 2-[2-[4-[[(9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carbonyl]oxymethyl]phenyl]-8-hydroxy-4-methyl-5-oxooctyl]-4-ethyl-2-methylpentanedioate.

Molecular Properties

Compound Name5-O-methyl 1-O-(3-trimethoxysilylpropyl) 2-[2-[4-[[(9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carbonyl]oxymethyl]phenyl]-8-hydroxy-4-methyl-5-oxooctyl]-4-ethyl-2-methylpentanedioate
PubChem CID59967361
Molecular FormulaC48H58N2O11Si
Molecular Weight867.08 g/mol
Exact Mass866.38
IUPAC Name5-O-methyl 1-O-(3-trimethoxysilylpropyl) 2-[2-[4-[[(9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carbonyl]oxymethyl]phenyl]-8-hydroxy-4-methyl-5-oxooctyl]-4-ethyl-2-methylpentanedioate
SMILES[C-]#[N+]/C(C#N)=C1/c2ccccc2-c2c(C(=O)OCc3ccc(C(CC(C)C(=O)CCCO)CC(C)(CC(CC)C(=O)OC)C(=O)OCCC[Si](OC)(OC)OC)cc3)cccc21
InChIInChI=1S/C48H58N2O11Si/c1-9-34(45(53)56-5)28-48(3,47(55)60-25-14-26-62(57-6,58-7)59-8)29-36(27-32(2)42(52)19-13-24-51)35-22-20-33(21-23-35)31-61-46(54)40-18-12-17-39-43(40)37-15-10-11-16-38(37)44(39)41(30-49)50-4/h10-12,15-18,20-23,32,34,36,51H,9,13-14,19,24-29,31H2,1-3,5-8H3/b44-41-
InChIKeyZZBGXSBACAULLR-OYDBNLDZSA-N
XLogP8.47
TPSA172.04 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.08
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-O-methyl 5-O-(3-trimethoxysilylpropyl) 4-[2-[4-[[(9E)-9-[cyano(isocyano)methylidene]fluorene-4-carbonyl]oxymethyl]phenyl]propyl]-2-ethyl-2,4-dimethylpentanedioate
CID 20707333
2-methoxyethyl (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;[(1R,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl] (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;propyl (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate
CID 159184672
[2-ethyl-4-[2-[(9Z)-9-(1-isocyanoethylidene)fluoren-4-yl]oxy-2-oxoethyl]hex-5-enyl] (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate
CID 161462948
2-(2-methylprop-2-enoyloxy)ethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 9-(dicyanomethylidene)fluorene-2-carboxylate;2-prop-2-enoyloxyethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate
CID 159248506
butyl 9-[isocyano-(methylideneamino)methylidene]fluorene-4-carboxylate
CID 72594280
benzyl 9-oxofluorene-4-carboxylate
CID 21241008
benzyl 4-cyano-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-2,6,6-trimethyl-7-oxo-2-(2-phenylbutyl)heptanoate
CID 59511000
butyl 2-(2-butoxycarbonylphenyl)-3-phenylbenzoate
CID 69286308
methyl (2S)-2-ethyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 58058033
(4-phenylphenyl)methyl 2-methoxybenzoate
CID 18290046
S-[4-[4-[(9E)-9-[cyano(isocyano)methylidene]fluorene-4-carbonyl]sulfanylphenyl]sulfonylphenyl] (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carbothioate
CID 21040492
4-cyano-2-[5-[4-[4-[4-(4-dodecoxybutoxy)butoxy]butoxy]butoxy]-2-dodecoxycarbonyl-4,4-dimethyl-5-oxopentyl]-6-methyl-8-phenyl-6-phenylmethoxycarbonylnonanoic acid
CID 90845999

Frequently Asked Questions

What is the IUPAC name of 5-O-methyl 1-O-(3-trimethoxysilylpropyl) 2-[2-[4-[[(9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carbonyl]oxymethyl]phenyl]-8-hydroxy-4-methyl-5-oxooctyl]-4-ethyl-2-methylpentanedioate?
The IUPAC name of 5-O-methyl 1-O-(3-trimethoxysilylpropyl) 2-[2-[4-[[(9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carbonyl]oxymethyl]phenyl]-8-hydroxy-4-methyl-5-oxooctyl]-4-ethyl-2-methylpentanedioate (CID 59967361) is 5-O-methyl 1-O-(3-trimethoxysilylpropyl) 2-[2-[4-[[(9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carbonyl]oxymethyl]phenyl]-8-hydroxy-4-methyl-5-oxooctyl]-4-ethyl-2-methylpentanedioate.
What is the SMILES notation for 5-O-methyl 1-O-(3-trimethoxysilylpropyl) 2-[2-[4-[[(9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carbonyl]oxymethyl]phenyl]-8-hydroxy-4-methyl-5-oxooctyl]-4-ethyl-2-methylpentanedioate?
The canonical SMILES for 5-O-methyl 1-O-(3-trimethoxysilylpropyl) 2-[2-[4-[[(9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carbonyl]oxymethyl]phenyl]-8-hydroxy-4-methyl-5-oxooctyl]-4-ethyl-2-methylpentanedioate is [C-]#[N+]/C(C#N)=C1/c2ccccc2-c2c(C(=O)OCc3ccc(C(CC(C)C(=O)CCCO)CC(C)(CC(CC)C(=O)OC)C(=O)OCCC[Si](OC)(OC)OC)cc3)cccc21.
What is the InChIKey of 5-O-methyl 1-O-(3-trimethoxysilylpropyl) 2-[2-[4-[[(9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carbonyl]oxymethyl]phenyl]-8-hydroxy-4-methyl-5-oxooctyl]-4-ethyl-2-methylpentanedioate?
The InChIKey is ZZBGXSBACAULLR-OYDBNLDZSA-N. The full InChI is InChI=1S/C48H58N2O11Si/c1-9-34(45(53)56-5)28-48(3,47(55)60-25-14-26-62(57-6,58-7)59-8)29-36(27-32(2)42(52)19-13-24-51)35-22-20-33(21-23-35)31-61-46(54)40-18-12-17-39-43(40)37-15-10-11-16-38(37)44(39)41(30-49)50-4/h10-12,15-18,20-23,32,34,36,51H,9,13-14,19,24-29,31H2,1-3,5-8H3/b44-41-.
What are the key properties of 5-O-methyl 1-O-(3-trimethoxysilylpropyl) 2-[2-[4-[[(9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carbonyl]oxymethyl]phenyl]-8-hydroxy-4-methyl-5-oxooctyl]-4-ethyl-2-methylpentanedioate?
5-O-methyl 1-O-(3-trimethoxysilylpropyl) 2-[2-[4-[[(9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carbonyl]oxymethyl]phenyl]-8-hydroxy-4-methyl-5-oxooctyl]-4-ethyl-2-methylpentanedioate has a molecular weight of 867.08 g/mol, XLogP of 8.47, 24 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-methyl 1-O-(3-trimethoxysilylpropyl) 2-[2-[4-[[(9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carbonyl]oxymethyl]phenyl]-8-hydroxy-4-methyl-5-oxooctyl]-4-ethyl-2-methylpentanedioate is sourced from PubChem (CID 59967361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).