5-[(6-chloro-1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]-3-oxo-N-(2,4,6-trimethoxyphenyl)furan-2-carboxamide

C25H28ClNO7Si — CID 69401773

IUPAC5-[(6-chloro-1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]-3-oxo-N-(2,4,6-trimethoxyphenyl)furan-2-carboxamide
SMILESCOc1cc(OC)c(NC(=O)C2OC(Oc3cc4c(cc3Cl)CCC[Si]4(C)C)=CC2=O)c(OC)c1
InChIInChI=1S/C25H28ClNO7Si/c1-30-15-10-19(31-2)23(20(11-15)32-3)27-25(29)24-17(28)12-22(34-24)33-18-13-21-14(9-16(18)26)7-6-8-35(21,4)5/h9-13,24H,6-8H2,1-5H3,(H,27,29)
InChIKeyXEGLRWDNJNBJAT-UHFFFAOYSA-N
MW518.04 g/mol
LogP4.05
Rot. Bonds7

About 5-[(6-chloro-1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]-3-oxo-N-(2,4,6-trimethoxyphenyl)furan-2-carboxamide

5-[(6-chloro-1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]-3-oxo-N-(2,4,6-trimethoxyphenyl)furan-2-carboxamide (PubChem CID 69401773) has the molecular formula C25H28ClNO7Si and a molecular weight of 518.04 g/mol. Its IUPAC name is 5-[(6-chloro-1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]-3-oxo-N-(2,4,6-trimethoxyphenyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[(6-chloro-1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]-3-oxo-N-(2,4,6-trimethoxyphenyl)furan-2-carboxamide
PubChem CID69401773
Molecular FormulaC25H28ClNO7Si
Molecular Weight518.04 g/mol
Exact Mass517.13
IUPAC Name5-[(6-chloro-1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]-3-oxo-N-(2,4,6-trimethoxyphenyl)furan-2-carboxamide
SMILESCOc1cc(OC)c(NC(=O)C2OC(Oc3cc4c(cc3Cl)CCC[Si]4(C)C)=CC2=O)c(OC)c1
InChIInChI=1S/C25H28ClNO7Si/c1-30-15-10-19(31-2)23(20(11-15)32-3)27-25(29)24-17(28)12-22(34-24)33-18-13-21-14(9-16(18)26)7-6-8-35(21,4)5/h9-13,24H,6-8H2,1-5H3,(H,27,29)
InChIKeyXEGLRWDNJNBJAT-UHFFFAOYSA-N
XLogP4.05
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.04
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-oxo-N-(2,4,6-trimethoxyphenyl)-5-[(4,4,7-trimethyl-2,3-dihydro-1,4-benzoxasilin-6-yl)oxy]furan-2-carboxamide
CID 69401601
5-(2-methoxy-5-trimethylsilylphenoxy)-3-oxo-N-(2,4,6-trimethoxyphenyl)furan-2-carboxamide
CID 69371762
5-[(6-chloro-1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]-N-[4,6-dimethoxy-2-(methylamino)pyrimidin-5-yl]furan-2-carboxamide
CID 11420699
N-(2,6-dimethoxyphenyl)-5-[5-[2,2-dimethylpropyl(dimethyl)silyl]-2-methylphenoxy]-3-oxofuran-2-carboxamide
CID 69369586
N-(2,4,6-trimethoxyphenyl)-5-[(1,1,5-trimethyl-2,3-dihydro-1-benzosilol-6-yl)oxy]furan-2-carboxamide
CID 11294292
N-(2,6-dimethoxyphenyl)-5-[5-[ethyl(dimethyl)silyl]-2-methylphenoxy]-3-oxofuran-2-carboxamide
CID 69368379
N-(2,4,6-trimethoxyphenyl)-5-[(1,1,6-trimethyl-2,3-dihydro-1-benzosilol-5-yl)oxy]furan-2-carboxamide
CID 58877586
(2,4,6-trimethoxyphenyl)carbamothioic S-acid
CID 115169717
2-oxo-2-(2,4,6-trimethoxyanilino)acetic acid
CID 82499633
8-methoxy-1,1-dimethyl-2,3,4,6-tetrahydro-1-benzosilocin-5-one
CID 134962237
N-(2-chloro-4,6-dimethoxyphenyl)propanamide
CID 38114192
N-[2-[ethyl-[2-(propan-2-ylamino)ethyl]amino]-4,6-dimethoxypyrimidin-5-yl]-5-(2-methyl-5-trimethylsilylphenoxy)-3-oxofuran-2-carboxamide
CID 69131107

Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]-3-oxo-N-(2,4,6-trimethoxyphenyl)furan-2-carboxamide?
The IUPAC name of 5-[(6-chloro-1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]-3-oxo-N-(2,4,6-trimethoxyphenyl)furan-2-carboxamide (CID 69401773) is 5-[(6-chloro-1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]-3-oxo-N-(2,4,6-trimethoxyphenyl)furan-2-carboxamide.
What is the SMILES notation for 5-[(6-chloro-1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]-3-oxo-N-(2,4,6-trimethoxyphenyl)furan-2-carboxamide?
The canonical SMILES for 5-[(6-chloro-1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]-3-oxo-N-(2,4,6-trimethoxyphenyl)furan-2-carboxamide is COc1cc(OC)c(NC(=O)C2OC(Oc3cc4c(cc3Cl)CCC[Si]4(C)C)=CC2=O)c(OC)c1.
What is the InChIKey of 5-[(6-chloro-1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]-3-oxo-N-(2,4,6-trimethoxyphenyl)furan-2-carboxamide?
The InChIKey is XEGLRWDNJNBJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO7Si/c1-30-15-10-19(31-2)23(20(11-15)32-3)27-25(29)24-17(28)12-22(34-24)33-18-13-21-14(9-16(18)26)7-6-8-35(21,4)5/h9-13,24H,6-8H2,1-5H3,(H,27,29).
What are the key properties of 5-[(6-chloro-1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]-3-oxo-N-(2,4,6-trimethoxyphenyl)furan-2-carboxamide?
5-[(6-chloro-1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]-3-oxo-N-(2,4,6-trimethoxyphenyl)furan-2-carboxamide has a molecular weight of 518.04 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]-3-oxo-N-(2,4,6-trimethoxyphenyl)furan-2-carboxamide is sourced from PubChem (CID 69401773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).