methyl 2-iodo-4-(6-methoxy-4,4,8,8-tetramethyl-3,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate

C24H26INO4 — CID 139959686

IUPACmethyl 2-iodo-4-(6-methoxy-4,4,8,8-tetramethyl-3,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate
SMILESCOC(=O)c1ccc(C2=NCC(C)(C)c3cc(OC)c4c(c32)CC(C)(C)O4)cc1I
InChIInChI=1S/C24H26INO4/c1-23(2)12-26-20(13-7-8-14(17(25)9-13)22(27)29-6)19-15-11-24(3,4)30-21(15)18(28-5)10-16(19)23/h7-10H,11-12H2,1-6H3
InChIKeyOSRAWSBHVQKBMC-UHFFFAOYSA-N
MW519.38 g/mol
LogP4.93
Rot. Bonds3

About methyl 2-iodo-4-(6-methoxy-4,4,8,8-tetramethyl-3,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate

methyl 2-iodo-4-(6-methoxy-4,4,8,8-tetramethyl-3,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate (PubChem CID 139959686) has the molecular formula C24H26INO4 and a molecular weight of 519.38 g/mol. Its IUPAC name is methyl 2-iodo-4-(6-methoxy-4,4,8,8-tetramethyl-3,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-iodo-4-(6-methoxy-4,4,8,8-tetramethyl-3,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate
PubChem CID139959686
Molecular FormulaC24H26INO4
Molecular Weight519.38 g/mol
Exact Mass519.09
IUPAC Namemethyl 2-iodo-4-(6-methoxy-4,4,8,8-tetramethyl-3,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate
SMILESCOC(=O)c1ccc(C2=NCC(C)(C)c3cc(OC)c4c(c32)CC(C)(C)O4)cc1I
InChIInChI=1S/C24H26INO4/c1-23(2)12-26-20(13-7-8-14(17(25)9-13)22(27)29-6)19-15-11-24(3,4)30-21(15)18(28-5)10-16(19)23/h7-10H,11-12H2,1-6H3
InChIKeyOSRAWSBHVQKBMC-UHFFFAOYSA-N
XLogP4.93
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.38
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-iodo-4-(6-methoxy-4,4,8,8-tetramethyl-3,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate?
The IUPAC name of methyl 2-iodo-4-(6-methoxy-4,4,8,8-tetramethyl-3,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate (CID 139959686) is methyl 2-iodo-4-(6-methoxy-4,4,8,8-tetramethyl-3,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate.
What is the SMILES notation for methyl 2-iodo-4-(6-methoxy-4,4,8,8-tetramethyl-3,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate?
The canonical SMILES for methyl 2-iodo-4-(6-methoxy-4,4,8,8-tetramethyl-3,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate is COC(=O)c1ccc(C2=NCC(C)(C)c3cc(OC)c4c(c32)CC(C)(C)O4)cc1I.
What is the InChIKey of methyl 2-iodo-4-(6-methoxy-4,4,8,8-tetramethyl-3,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate?
The InChIKey is OSRAWSBHVQKBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26INO4/c1-23(2)12-26-20(13-7-8-14(17(25)9-13)22(27)29-6)19-15-11-24(3,4)30-21(15)18(28-5)10-16(19)23/h7-10H,11-12H2,1-6H3.
What are the key properties of methyl 2-iodo-4-(6-methoxy-4,4,8,8-tetramethyl-3,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate?
methyl 2-iodo-4-(6-methoxy-4,4,8,8-tetramethyl-3,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate has a molecular weight of 519.38 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-iodo-4-(6-methoxy-4,4,8,8-tetramethyl-3,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate is sourced from PubChem (CID 139959686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).