deuterium monohydride;7-(diethylamino)-2-oxochromene-3-carboxylic acid;7-(diethylamino)-2-oxo-N-(3-triethoxysilylpropyl)chromene-3-carboxamide

C37H53N3O10Si — CID 162027729

IUPACdeuterium monohydride;7-(diethylamino)-2-oxochromene-3-carboxylic acid;7-(diethylamino)-2-oxo-N-(3-triethoxysilylpropyl)chromene-3-carboxamide
SMILESCCN(CC)c1ccc2cc(C(=O)O)c(=O)oc2c1.CCO[Si](CCCNC(=O)c1cc2ccc(N(CC)CC)cc2oc1=O)(OCC)OCC.[H][2H]
InChIInChI=1S/C23H36N2O6Si.C14H15NO4.H2/c1-6-25(7-2)19-13-12-18-16-20(23(27)31-21(18)17-19)22(26)24-14-11-15-32(28-8-3,29-9-4)30-10-5;1-3-15(4-2)10-6-5-9-7-11(13(16)17)14(18)19-12(9)8-10;/h12-13,16-17H,6-11,14-15H2,1-5H3,(H,24,26);5-8H,3-4H2,1-2H3,(H,16,17);1H/i;;1+1
InChIKeyYVPLAOUSXBPMDR-FCHARDOESA-N
MW728.93 g/mol
LogP6.39
Rot. Bonds18

About deuterium monohydride;7-(diethylamino)-2-oxochromene-3-carboxylic acid;7-(diethylamino)-2-oxo-N-(3-triethoxysilylpropyl)chromene-3-carboxamide

deuterium monohydride;7-(diethylamino)-2-oxochromene-3-carboxylic acid;7-(diethylamino)-2-oxo-N-(3-triethoxysilylpropyl)chromene-3-carboxamide (PubChem CID 162027729) has the molecular formula C37H53N3O10Si and a molecular weight of 728.93 g/mol. Its IUPAC name is deuterium monohydride;7-(diethylamino)-2-oxochromene-3-carboxylic acid;7-(diethylamino)-2-oxo-N-(3-triethoxysilylpropyl)chromene-3-carboxamide.

Molecular Properties

Compound Namedeuterium monohydride;7-(diethylamino)-2-oxochromene-3-carboxylic acid;7-(diethylamino)-2-oxo-N-(3-triethoxysilylpropyl)chromene-3-carboxamide
PubChem CID162027729
Molecular FormulaC37H53N3O10Si
Molecular Weight728.93 g/mol
Exact Mass728.36
IUPAC Namedeuterium monohydride;7-(diethylamino)-2-oxochromene-3-carboxylic acid;7-(diethylamino)-2-oxo-N-(3-triethoxysilylpropyl)chromene-3-carboxamide
SMILESCCN(CC)c1ccc2cc(C(=O)O)c(=O)oc2c1.CCO[Si](CCCNC(=O)c1cc2ccc(N(CC)CC)cc2oc1=O)(OCC)OCC.[H][2H]
InChIInChI=1S/C23H36N2O6Si.C14H15NO4.H2/c1-6-25(7-2)19-13-12-18-16-20(23(27)31-21(18)17-19)22(26)24-14-11-15-32(28-8-3,29-9-4)30-10-5;1-3-15(4-2)10-6-5-9-7-11(13(16)17)14(18)19-12(9)8-10;/h12-13,16-17H,6-11,14-15H2,1-5H3,(H,24,26);5-8H,3-4H2,1-2H3,(H,16,17);1H/i;;1+1
InChIKeyYVPLAOUSXBPMDR-FCHARDOESA-N
XLogP6.39
TPSA160.99 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.93
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588
4-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]butyl dihydrogen phosphate
CID 25193373
N-(3-azidopropyl)-7-(diethylamino)-2-oxochromene-3-carboxamide
CID 177467285
7-(diethylamino)-N-[2-(hexanoylamino)ethyl]-2-oxochromene-3-carboxamide
CID 146294501
7-(diethylamino)-N-[5-(methylamino)-6-oxoheptyl]-2-oxochromene-3-carboxamide
CID 58473750
6-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 146446961
7-(diethylamino)-2-oxo-N-[(4Z,7Z,10Z,13Z)-19,19,19-trifluoro-18-oxononadeca-4,7,10,13-tetraenyl]chromene-3-carboxamide
CID 162539974
N-(5-amino-7,7-dimethyl-6-methylideneoctyl)-7-(diethylamino)-2-oxochromene-3-carboxamide
CID 123776814
7-(diethylamino)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]chromene-3-carboxamide
CID 3231416
copper;7-(diethylamino)-2-oxo-N-(pyridin-2-ylmethyl)chromene-3-carboxamide
CID 159081950
7-(diethylamino)-2-oxochromene-3-carbonyl iodide
CID 163528355
4-[7-(diethylamino)-2-oxochromene-3-carbonyl]benzoic acid
CID 23510542

Frequently Asked Questions

What is the IUPAC name of deuterium monohydride;7-(diethylamino)-2-oxochromene-3-carboxylic acid;7-(diethylamino)-2-oxo-N-(3-triethoxysilylpropyl)chromene-3-carboxamide?
The IUPAC name of deuterium monohydride;7-(diethylamino)-2-oxochromene-3-carboxylic acid;7-(diethylamino)-2-oxo-N-(3-triethoxysilylpropyl)chromene-3-carboxamide (CID 162027729) is deuterium monohydride;7-(diethylamino)-2-oxochromene-3-carboxylic acid;7-(diethylamino)-2-oxo-N-(3-triethoxysilylpropyl)chromene-3-carboxamide.
What is the SMILES notation for deuterium monohydride;7-(diethylamino)-2-oxochromene-3-carboxylic acid;7-(diethylamino)-2-oxo-N-(3-triethoxysilylpropyl)chromene-3-carboxamide?
The canonical SMILES for deuterium monohydride;7-(diethylamino)-2-oxochromene-3-carboxylic acid;7-(diethylamino)-2-oxo-N-(3-triethoxysilylpropyl)chromene-3-carboxamide is CCN(CC)c1ccc2cc(C(=O)O)c(=O)oc2c1.CCO[Si](CCCNC(=O)c1cc2ccc(N(CC)CC)cc2oc1=O)(OCC)OCC.[H][2H].
What is the InChIKey of deuterium monohydride;7-(diethylamino)-2-oxochromene-3-carboxylic acid;7-(diethylamino)-2-oxo-N-(3-triethoxysilylpropyl)chromene-3-carboxamide?
The InChIKey is YVPLAOUSXBPMDR-FCHARDOESA-N. The full InChI is InChI=1S/C23H36N2O6Si.C14H15NO4.H2/c1-6-25(7-2)19-13-12-18-16-20(23(27)31-21(18)17-19)22(26)24-14-11-15-32(28-8-3,29-9-4)30-10-5;1-3-15(4-2)10-6-5-9-7-11(13(16)17)14(18)19-12(9)8-10;/h12-13,16-17H,6-11,14-15H2,1-5H3,(H,24,26);5-8H,3-4H2,1-2H3,(H,16,17);1H/i;;1+1.
What are the key properties of deuterium monohydride;7-(diethylamino)-2-oxochromene-3-carboxylic acid;7-(diethylamino)-2-oxo-N-(3-triethoxysilylpropyl)chromene-3-carboxamide?
deuterium monohydride;7-(diethylamino)-2-oxochromene-3-carboxylic acid;7-(diethylamino)-2-oxo-N-(3-triethoxysilylpropyl)chromene-3-carboxamide has a molecular weight of 728.93 g/mol, XLogP of 6.39, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for deuterium monohydride;7-(diethylamino)-2-oxochromene-3-carboxylic acid;7-(diethylamino)-2-oxo-N-(3-triethoxysilylpropyl)chromene-3-carboxamide is sourced from PubChem (CID 162027729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).