ethyl 2-[3-ethylimino-6-[ethyl(3-triethoxysilylpropylcarbamoyl)amino]-2,7-dimethylxanthen-9-yl]benzoate

C38H51N3O7Si — CID 136835063

IUPACethyl 2-[3-ethylimino-6-[ethyl(3-triethoxysilylpropylcarbamoyl)amino]-2,7-dimethylxanthen-9-yl]benzoate
SMILESCC/N=c1\cc2oc3cc(N(CC)C(=O)NCCC[Si](OCC)(OCC)OCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C
InChIInChI=1S/C38H51N3O7Si/c1-9-39-32-24-34-30(22-26(32)7)36(28-18-15-16-19-29(28)37(42)44-11-3)31-23-27(8)33(25-35(31)48-34)41(10-2)38(43)40-20-17-21-49(45-12-4,46-13-5)47-14-6/h15-16,18-19,22-25H,9-14,17,20-21H2,1-8H3,(H,40,43)/b39-32+
InChIKeyXIKFXVKBTYPNMX-LETMKSKHSA-N
MW689.93 g/mol
LogP7.89
Rot. Bonds16

About ethyl 2-[3-ethylimino-6-[ethyl(3-triethoxysilylpropylcarbamoyl)amino]-2,7-dimethylxanthen-9-yl]benzoate

ethyl 2-[3-ethylimino-6-[ethyl(3-triethoxysilylpropylcarbamoyl)amino]-2,7-dimethylxanthen-9-yl]benzoate (PubChem CID 136835063) has the molecular formula C38H51N3O7Si and a molecular weight of 689.93 g/mol. Its IUPAC name is ethyl 2-[3-ethylimino-6-[ethyl(3-triethoxysilylpropylcarbamoyl)amino]-2,7-dimethylxanthen-9-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-[3-ethylimino-6-[ethyl(3-triethoxysilylpropylcarbamoyl)amino]-2,7-dimethylxanthen-9-yl]benzoate
PubChem CID136835063
Molecular FormulaC38H51N3O7Si
Molecular Weight689.93 g/mol
Exact Mass689.35
IUPAC Nameethyl 2-[3-ethylimino-6-[ethyl(3-triethoxysilylpropylcarbamoyl)amino]-2,7-dimethylxanthen-9-yl]benzoate
SMILESCC/N=c1\cc2oc3cc(N(CC)C(=O)NCCC[Si](OCC)(OCC)OCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C
InChIInChI=1S/C38H51N3O7Si/c1-9-39-32-24-34-30(22-26(32)7)36(28-18-15-16-19-29(28)37(42)44-11-3)31-23-27(8)33(25-35(31)48-34)41(10-2)38(43)40-20-17-21-49(45-12-4,46-13-5)47-14-6/h15-16,18-19,22-25H,9-14,17,20-21H2,1-8H3,(H,40,43)/b39-32+
InChIKeyXIKFXVKBTYPNMX-LETMKSKHSA-N
XLogP7.89
TPSA111.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.93
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate
CID 58640833
methyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate;hydrochloride
CID 90471804
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate;hydrochloride
CID 70468877
benzyl 6-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate
CID 102005998
bis(ethyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate);5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]-2-[4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]-2-sulfophenyl]benzenesulfonic acid
CID 170854106
3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzene-1,3-dicarboxylate
CID 101338821
(2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate
CID 87618385
9-(2-ethoxyphenyl)-N-ethyl-6-ethylimino-2,7-dimethylxanthen-3-amine
CID 129014576
[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 122632683
(2,5-dioxopyrrolidin-1-yl) acetate;2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate
CID 159685646
[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)methanone
CID 145172301
methyl 6-[[2-(4,5-dideuterio-3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate
CID 87619727

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-ethylimino-6-[ethyl(3-triethoxysilylpropylcarbamoyl)amino]-2,7-dimethylxanthen-9-yl]benzoate?
The IUPAC name of ethyl 2-[3-ethylimino-6-[ethyl(3-triethoxysilylpropylcarbamoyl)amino]-2,7-dimethylxanthen-9-yl]benzoate (CID 136835063) is ethyl 2-[3-ethylimino-6-[ethyl(3-triethoxysilylpropylcarbamoyl)amino]-2,7-dimethylxanthen-9-yl]benzoate.
What is the SMILES notation for ethyl 2-[3-ethylimino-6-[ethyl(3-triethoxysilylpropylcarbamoyl)amino]-2,7-dimethylxanthen-9-yl]benzoate?
The canonical SMILES for ethyl 2-[3-ethylimino-6-[ethyl(3-triethoxysilylpropylcarbamoyl)amino]-2,7-dimethylxanthen-9-yl]benzoate is CC/N=c1\cc2oc3cc(N(CC)C(=O)NCCC[Si](OCC)(OCC)OCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C.
What is the InChIKey of ethyl 2-[3-ethylimino-6-[ethyl(3-triethoxysilylpropylcarbamoyl)amino]-2,7-dimethylxanthen-9-yl]benzoate?
The InChIKey is XIKFXVKBTYPNMX-LETMKSKHSA-N. The full InChI is InChI=1S/C38H51N3O7Si/c1-9-39-32-24-34-30(22-26(32)7)36(28-18-15-16-19-29(28)37(42)44-11-3)31-23-27(8)33(25-35(31)48-34)41(10-2)38(43)40-20-17-21-49(45-12-4,46-13-5)47-14-6/h15-16,18-19,22-25H,9-14,17,20-21H2,1-8H3,(H,40,43)/b39-32+.
What are the key properties of ethyl 2-[3-ethylimino-6-[ethyl(3-triethoxysilylpropylcarbamoyl)amino]-2,7-dimethylxanthen-9-yl]benzoate?
ethyl 2-[3-ethylimino-6-[ethyl(3-triethoxysilylpropylcarbamoyl)amino]-2,7-dimethylxanthen-9-yl]benzoate has a molecular weight of 689.93 g/mol, XLogP of 7.89, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-ethylimino-6-[ethyl(3-triethoxysilylpropylcarbamoyl)amino]-2,7-dimethylxanthen-9-yl]benzoate is sourced from PubChem (CID 136835063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).