ethyl 6,8-dimethoxy-4,4-dimethyl-5-[[5-[(2,4,6-trimethoxyphenyl)carbamoyl]furan-2-yl]methyl]-2,3-dihydroquinoline-1-carboxylate

C31H38N2O9 — CID 21046539

IUPACethyl 6,8-dimethoxy-4,4-dimethyl-5-[[5-[(2,4,6-trimethoxyphenyl)carbamoyl]furan-2-yl]methyl]-2,3-dihydroquinoline-1-carboxylate
SMILESCCOC(=O)N1CCC(C)(C)c2c(Cc3ccc(C(=O)Nc4c(OC)cc(OC)cc4OC)o3)c(OC)cc(OC)c21
InChIInChI=1S/C31H38N2O9/c1-9-41-30(35)33-13-12-31(2,3)26-20(22(37-5)17-25(40-8)28(26)33)14-18-10-11-21(42-18)29(34)32-27-23(38-6)15-19(36-4)16-24(27)39-7/h10-11,15-17H,9,12-14H2,1-8H3,(H,32,34)
InChIKeyRXNRADFJTDUYNY-UHFFFAOYSA-N
MW582.65 g/mol
LogP5.81
Rot. Bonds10

About ethyl 6,8-dimethoxy-4,4-dimethyl-5-[[5-[(2,4,6-trimethoxyphenyl)carbamoyl]furan-2-yl]methyl]-2,3-dihydroquinoline-1-carboxylate

ethyl 6,8-dimethoxy-4,4-dimethyl-5-[[5-[(2,4,6-trimethoxyphenyl)carbamoyl]furan-2-yl]methyl]-2,3-dihydroquinoline-1-carboxylate (PubChem CID 21046539) has the molecular formula C31H38N2O9 and a molecular weight of 582.65 g/mol. Its IUPAC name is ethyl 6,8-dimethoxy-4,4-dimethyl-5-[[5-[(2,4,6-trimethoxyphenyl)carbamoyl]furan-2-yl]methyl]-2,3-dihydroquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 6,8-dimethoxy-4,4-dimethyl-5-[[5-[(2,4,6-trimethoxyphenyl)carbamoyl]furan-2-yl]methyl]-2,3-dihydroquinoline-1-carboxylate
PubChem CID21046539
Molecular FormulaC31H38N2O9
Molecular Weight582.65 g/mol
Exact Mass582.26
IUPAC Nameethyl 6,8-dimethoxy-4,4-dimethyl-5-[[5-[(2,4,6-trimethoxyphenyl)carbamoyl]furan-2-yl]methyl]-2,3-dihydroquinoline-1-carboxylate
SMILESCCOC(=O)N1CCC(C)(C)c2c(Cc3ccc(C(=O)Nc4c(OC)cc(OC)cc4OC)o3)c(OC)cc(OC)c21
InChIInChI=1S/C31H38N2O9/c1-9-41-30(35)33-13-12-31(2,3)26-20(22(37-5)17-25(40-8)28(26)33)14-18-10-11-21(42-18)29(34)32-27-23(38-6)15-19(36-4)16-24(27)39-7/h10-11,15-17H,9,12-14H2,1-8H3,(H,32,34)
InChIKeyRXNRADFJTDUYNY-UHFFFAOYSA-N
XLogP5.81
TPSA117.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.65
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 6,8-dimethoxy-4,4-dimethyl-5-[[5-[(2,4,6-trimethoxyphenyl)carbamoyl]furan-2-yl]methyl]-2,3-dihydroquinoline-1-carboxylate with MolForge

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Related Compounds

N-(2,4,6-trimethoxyphenyl)-5-[(2,4,6-trimethoxyphenyl)methyl]furan-2-carboxamide
CID 21047128
N-(4,6-dimethylpyrimidin-2-yl)-5-[(2,4,6-trimethoxyphenyl)methyl]furan-2-carboxamide
CID 21047850
N-[(2,6-dimethoxyphenyl)methyl]-5-[(2,4,6-trimethoxyphenyl)methyl]furan-2-carboxamide
CID 21047230
methyl 3-methyl-4-[[5-[(2,4,6-trimethoxyphenyl)methyl]furan-2-carbonyl]amino]benzoate
CID 21046621
N-acridin-9-yl-5-[(2,4,6-trimethoxyphenyl)methyl]furan-2-carboxamide
CID 21048254
N-(4-methyl-1,3-thiazol-2-yl)-5-[(2,4,6-trimethoxyphenyl)methyl]furan-2-carboxamide
CID 21048045
methyl 1-[5-[(2,4,6-trimethoxyphenyl)methyl]furan-2-carbonyl]pyrrolidine-2-carboxylate
CID 21046676
5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]-N-(2,4,6-trimethoxyphenyl)furan-2-carboxamide
CID 10301106
N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-5-[(2,4,6-trimethoxyphenyl)methyl]furan-2-carboxamide
CID 21046836
N-(4-hydroxy-2,6-dimethoxyphenyl)-5-[(4,4,7-trimethyl-2,3-dihydrochromen-8-yl)methyl]furan-2-carboxamide
CID 21047975
N-(5-chloro-2-hydroxyphenyl)-5-[(2,4,6-trimethoxyphenyl)methyl]furan-2-carboxamide
CID 21048103
N-(3,5-dimethoxy-2,6-dinitrophenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047595

Frequently Asked Questions

What is the IUPAC name of ethyl 6,8-dimethoxy-4,4-dimethyl-5-[[5-[(2,4,6-trimethoxyphenyl)carbamoyl]furan-2-yl]methyl]-2,3-dihydroquinoline-1-carboxylate?
The IUPAC name of ethyl 6,8-dimethoxy-4,4-dimethyl-5-[[5-[(2,4,6-trimethoxyphenyl)carbamoyl]furan-2-yl]methyl]-2,3-dihydroquinoline-1-carboxylate (CID 21046539) is ethyl 6,8-dimethoxy-4,4-dimethyl-5-[[5-[(2,4,6-trimethoxyphenyl)carbamoyl]furan-2-yl]methyl]-2,3-dihydroquinoline-1-carboxylate.
What is the SMILES notation for ethyl 6,8-dimethoxy-4,4-dimethyl-5-[[5-[(2,4,6-trimethoxyphenyl)carbamoyl]furan-2-yl]methyl]-2,3-dihydroquinoline-1-carboxylate?
The canonical SMILES for ethyl 6,8-dimethoxy-4,4-dimethyl-5-[[5-[(2,4,6-trimethoxyphenyl)carbamoyl]furan-2-yl]methyl]-2,3-dihydroquinoline-1-carboxylate is CCOC(=O)N1CCC(C)(C)c2c(Cc3ccc(C(=O)Nc4c(OC)cc(OC)cc4OC)o3)c(OC)cc(OC)c21.
What is the InChIKey of ethyl 6,8-dimethoxy-4,4-dimethyl-5-[[5-[(2,4,6-trimethoxyphenyl)carbamoyl]furan-2-yl]methyl]-2,3-dihydroquinoline-1-carboxylate?
The InChIKey is RXNRADFJTDUYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O9/c1-9-41-30(35)33-13-12-31(2,3)26-20(22(37-5)17-25(40-8)28(26)33)14-18-10-11-21(42-18)29(34)32-27-23(38-6)15-19(36-4)16-24(27)39-7/h10-11,15-17H,9,12-14H2,1-8H3,(H,32,34).
What are the key properties of ethyl 6,8-dimethoxy-4,4-dimethyl-5-[[5-[(2,4,6-trimethoxyphenyl)carbamoyl]furan-2-yl]methyl]-2,3-dihydroquinoline-1-carboxylate?
ethyl 6,8-dimethoxy-4,4-dimethyl-5-[[5-[(2,4,6-trimethoxyphenyl)carbamoyl]furan-2-yl]methyl]-2,3-dihydroquinoline-1-carboxylate has a molecular weight of 582.65 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,8-dimethoxy-4,4-dimethyl-5-[[5-[(2,4,6-trimethoxyphenyl)carbamoyl]furan-2-yl]methyl]-2,3-dihydroquinoline-1-carboxylate is sourced from PubChem (CID 21046539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).