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

C43H50N2O9Si — CID 20707333

IUPAC1-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
SMILES[C-]#[N+]/C(C#N)=C1\c2ccccc2-c2c(C(=O)OCc3ccc(C(C)CC(C)(CC(C)(CC)C(=O)OC)C(=O)OCCC[Si](OC)(OC)OC)cc3)cccc21
InChIInChI=1S/C43H50N2O9Si/c1-10-42(3,40(47)49-6)28-43(4,41(48)53-23-14-24-55(50-7,51-8)52-9)25-29(2)31-21-19-30(20-22-31)27-54-39(46)35-18-13-17-34-37(35)32-15-11-12-16-33(32)38(34)36(26-44)45-5/h11-13,15-22,29H,10,14,23-25,27-28H2,1-4,6-9H3/b38-36+
InChIKeyBUNOAJZDZCHKEP-BSKJHSHCSA-N
MW766.96 g/mol
LogP8.52
Rot. Bonds18

About 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

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 (PubChem CID 20707333) has the molecular formula C43H50N2O9Si and a molecular weight of 766.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID20707333
Molecular FormulaC43H50N2O9Si
Molecular Weight766.96 g/mol
Exact Mass766.33
IUPAC Name1-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
SMILES[C-]#[N+]/C(C#N)=C1\c2ccccc2-c2c(C(=O)OCc3ccc(C(C)CC(C)(CC(C)(CC)C(=O)OC)C(=O)OCCC[Si](OC)(OC)OC)cc3)cccc21
InChIInChI=1S/C43H50N2O9Si/c1-10-42(3,40(47)49-6)28-43(4,41(48)53-23-14-24-55(50-7,51-8)52-9)25-29(2)31-21-19-30(20-22-31)27-54-39(46)35-18-13-17-34-37(35)32-15-11-12-16-33(32)38(34)36(26-44)45-5/h11-13,15-22,29H,10,14,23-25,27-28H2,1-4,6-9H3/b38-36+
InChIKeyBUNOAJZDZCHKEP-BSKJHSHCSA-N
XLogP8.52
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.96
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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
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
butyl 9-[isocyano-(methylideneamino)methylidene]fluorene-4-carboxylate
CID 72594280
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
[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
benzyl 9-oxofluorene-4-carboxylate
CID 21241008
S-[4-[4-[(9E)-9-[cyano(isocyano)methylidene]fluorene-4-carbonyl]sulfanylphenyl]sulfonylphenyl] (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carbothioate
CID 21040492
(4-butan-2-ylphenyl)methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate
CID 71073645
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
12-(9-oxofluorene-4-carbonyl)oxydodecyl 9-oxofluorene-4-carboxylate
CID 122493784
(3-methoxy-4-propoxyphenyl)methyl 2-fluorobenzoate
CID 78837283
2-(2-methoxycarbonyl-2-methylbutoxy)carbonylbenzoate
CID 23547431

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]/C(C#N)=C1\c2ccccc2-c2c(C(=O)OCc3ccc(C(C)CC(C)(CC(C)(CC)C(=O)OC)C(=O)OCCC[Si](OC)(OC)OC)cc3)cccc21.
What is the InChIKey of 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?
The InChIKey is BUNOAJZDZCHKEP-BSKJHSHCSA-N. The full InChI is InChI=1S/C43H50N2O9Si/c1-10-42(3,40(47)49-6)28-43(4,41(48)53-23-14-24-55(50-7,51-8)52-9)25-29(2)31-21-19-30(20-22-31)27-54-39(46)35-18-13-17-34-37(35)32-15-11-12-16-33(32)38(34)36(26-44)45-5/h11-13,15-22,29H,10,14,23-25,27-28H2,1-4,6-9H3/b38-36+.
What are the key properties of 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?
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 has a molecular weight of 766.96 g/mol, XLogP of 8.52, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20707333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).