2-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]-2-methylpropanoic acid

C26H31NO4 — CID 22343838

IUPAC2-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]-2-methylpropanoic acid
SMILESCOc1cc2c(c3c1OC(C)(C)C3)C(c1cccc(C(C)(C)C(=O)O)c1)=NC(C)(C)C2
InChIInChI=1S/C26H31NO4/c1-24(2)13-16-12-19(30-7)22-18(14-25(3,4)31-22)20(16)21(27-24)15-9-8-10-17(11-15)26(5,6)23(28)29/h8-12H,13-14H2,1-7H3,(H,28,29)
InChIKeyUDJGVODRPQPIOB-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.94
Rot. Bonds4

About 2-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]-2-methylpropanoic acid

2-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]-2-methylpropanoic acid (PubChem CID 22343838) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]-2-methylpropanoic acid
PubChem CID22343838
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name2-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]-2-methylpropanoic acid
SMILESCOc1cc2c(c3c1OC(C)(C)C3)C(c1cccc(C(C)(C)C(=O)O)c1)=NC(C)(C)C2
InChIInChI=1S/C26H31NO4/c1-24(2)13-16-12-19(30-7)22-18(14-25(3,4)31-22)20(16)21(27-24)15-9-8-10-17(11-15)26(5,6)23(28)29/h8-12H,13-14H2,1-7H3,(H,28,29)
InChIKeyUDJGVODRPQPIOB-UHFFFAOYSA-N
XLogP4.94
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]-2-methylpropanoic acid (CID 22343838) is 2-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]-2-methylpropanoic acid is COc1cc2c(c3c1OC(C)(C)C3)C(c1cccc(C(C)(C)C(=O)O)c1)=NC(C)(C)C2.
What is the InChIKey of 2-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]-2-methylpropanoic acid?
The InChIKey is UDJGVODRPQPIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4/c1-24(2)13-16-12-19(30-7)22-18(14-25(3,4)31-22)20(16)21(27-24)15-9-8-10-17(11-15)26(5,6)23(28)29/h8-12H,13-14H2,1-7H3,(H,28,29).
What are the key properties of 2-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]-2-methylpropanoic acid?
2-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]-2-methylpropanoic acid has a molecular weight of 421.54 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 22343838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).