ethyl 9-(difluoromethoxy)-2-(4-hydroxy-3,5-dimethylphenyl)-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate

C26H27F2NO5 — CID 11397285

IUPACethyl 9-(difluoromethoxy)-2-(4-hydroxy-3,5-dimethylphenyl)-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
SMILESCCOC(=O)c1c(-c2cc(C)c(O)c(C)c2)c(C)n2c1-c1cc(OC(F)F)c(OC)cc1CC2
InChIInChI=1S/C26H27F2NO5/c1-6-33-25(31)22-21(17-9-13(2)24(30)14(3)10-17)15(4)29-8-7-16-11-19(32-5)20(34-26(27)28)12-18(16)23(22)29/h9-12,26,30H,6-8H2,1-5H3
InChIKeyABOXAMZKJSAGRA-UHFFFAOYSA-N
MW471.50 g/mol
LogP5.80
Rot. Bonds6

About ethyl 9-(difluoromethoxy)-2-(4-hydroxy-3,5-dimethylphenyl)-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate

ethyl 9-(difluoromethoxy)-2-(4-hydroxy-3,5-dimethylphenyl)-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate (PubChem CID 11397285) has the molecular formula C26H27F2NO5 and a molecular weight of 471.50 g/mol. Its IUPAC name is ethyl 9-(difluoromethoxy)-2-(4-hydroxy-3,5-dimethylphenyl)-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 9-(difluoromethoxy)-2-(4-hydroxy-3,5-dimethylphenyl)-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
PubChem CID11397285
Molecular FormulaC26H27F2NO5
Molecular Weight471.50 g/mol
Exact Mass471.19
IUPAC Nameethyl 9-(difluoromethoxy)-2-(4-hydroxy-3,5-dimethylphenyl)-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
SMILESCCOC(=O)c1c(-c2cc(C)c(O)c(C)c2)c(C)n2c1-c1cc(OC(F)F)c(OC)cc1CC2
InChIInChI=1S/C26H27F2NO5/c1-6-33-25(31)22-21(17-9-13(2)24(30)14(3)10-17)15(4)29-8-7-16-11-19(32-5)20(34-26(27)28)12-18(16)23(22)29/h9-12,26,30H,6-8H2,1-5H3
InChIKeyABOXAMZKJSAGRA-UHFFFAOYSA-N
XLogP5.80
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.50
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 9-(difluoromethoxy)-2-(4-hydroxy-3,5-dimethylphenyl)-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-(difluoromethoxy)-2-(4-hydroxy-3,5-dimethylphenyl)-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?
The IUPAC name of ethyl 9-(difluoromethoxy)-2-(4-hydroxy-3,5-dimethylphenyl)-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate (CID 11397285) is ethyl 9-(difluoromethoxy)-2-(4-hydroxy-3,5-dimethylphenyl)-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 9-(difluoromethoxy)-2-(4-hydroxy-3,5-dimethylphenyl)-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?
The canonical SMILES for ethyl 9-(difluoromethoxy)-2-(4-hydroxy-3,5-dimethylphenyl)-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate is CCOC(=O)c1c(-c2cc(C)c(O)c(C)c2)c(C)n2c1-c1cc(OC(F)F)c(OC)cc1CC2.
What is the InChIKey of ethyl 9-(difluoromethoxy)-2-(4-hydroxy-3,5-dimethylphenyl)-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?
The InChIKey is ABOXAMZKJSAGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2NO5/c1-6-33-25(31)22-21(17-9-13(2)24(30)14(3)10-17)15(4)29-8-7-16-11-19(32-5)20(34-26(27)28)12-18(16)23(22)29/h9-12,26,30H,6-8H2,1-5H3.
What are the key properties of ethyl 9-(difluoromethoxy)-2-(4-hydroxy-3,5-dimethylphenyl)-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?
ethyl 9-(difluoromethoxy)-2-(4-hydroxy-3,5-dimethylphenyl)-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate has a molecular weight of 471.50 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-(difluoromethoxy)-2-(4-hydroxy-3,5-dimethylphenyl)-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate is sourced from PubChem (CID 11397285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).