[(6,7-dimethoxyquinolin-4-yl)-(5-methoxy-2,2-dimethylchromen-6-yl)methyl] acetate

C26H27NO6 — CID 121241169

IUPAC[(6,7-dimethoxyquinolin-4-yl)-(5-methoxy-2,2-dimethylchromen-6-yl)methyl] acetate
SMILESCOc1cc2nccc(C(OC(C)=O)c3ccc4c(c3OC)C=CC(C)(C)O4)c2cc1OC
InChIInChI=1S/C26H27NO6/c1-15(28)32-25(16-10-12-27-20-14-23(30-5)22(29-4)13-19(16)20)18-7-8-21-17(24(18)31-6)9-11-26(2,3)33-21/h7-14,25H,1-6H3
InChIKeyKVLCFZCGIFOHCF-UHFFFAOYSA-N
MW449.50 g/mol
LogP5.10
Rot. Bonds6

About [(6,7-dimethoxyquinolin-4-yl)-(5-methoxy-2,2-dimethylchromen-6-yl)methyl] acetate

[(6,7-dimethoxyquinolin-4-yl)-(5-methoxy-2,2-dimethylchromen-6-yl)methyl] acetate (PubChem CID 121241169) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is [(6,7-dimethoxyquinolin-4-yl)-(5-methoxy-2,2-dimethylchromen-6-yl)methyl] acetate.

Molecular Properties

Compound Name[(6,7-dimethoxyquinolin-4-yl)-(5-methoxy-2,2-dimethylchromen-6-yl)methyl] acetate
PubChem CID121241169
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Name[(6,7-dimethoxyquinolin-4-yl)-(5-methoxy-2,2-dimethylchromen-6-yl)methyl] acetate
SMILESCOc1cc2nccc(C(OC(C)=O)c3ccc4c(c3OC)C=CC(C)(C)O4)c2cc1OC
InChIInChI=1S/C26H27NO6/c1-15(28)32-25(16-10-12-27-20-14-23(30-5)22(29-4)13-19(16)20)18-7-8-21-17(24(18)31-6)9-11-26(2,3)33-21/h7-14,25H,1-6H3
InChIKeyKVLCFZCGIFOHCF-UHFFFAOYSA-N
XLogP5.10
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(6,7-dimethoxyquinolin-4-yl)-(5-methoxy-2,2-dimethylchromen-6-yl)methyl] acetate?
The IUPAC name of [(6,7-dimethoxyquinolin-4-yl)-(5-methoxy-2,2-dimethylchromen-6-yl)methyl] acetate (CID 121241169) is [(6,7-dimethoxyquinolin-4-yl)-(5-methoxy-2,2-dimethylchromen-6-yl)methyl] acetate.
What is the SMILES notation for [(6,7-dimethoxyquinolin-4-yl)-(5-methoxy-2,2-dimethylchromen-6-yl)methyl] acetate?
The canonical SMILES for [(6,7-dimethoxyquinolin-4-yl)-(5-methoxy-2,2-dimethylchromen-6-yl)methyl] acetate is COc1cc2nccc(C(OC(C)=O)c3ccc4c(c3OC)C=CC(C)(C)O4)c2cc1OC.
What is the InChIKey of [(6,7-dimethoxyquinolin-4-yl)-(5-methoxy-2,2-dimethylchromen-6-yl)methyl] acetate?
The InChIKey is KVLCFZCGIFOHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO6/c1-15(28)32-25(16-10-12-27-20-14-23(30-5)22(29-4)13-19(16)20)18-7-8-21-17(24(18)31-6)9-11-26(2,3)33-21/h7-14,25H,1-6H3.
What are the key properties of [(6,7-dimethoxyquinolin-4-yl)-(5-methoxy-2,2-dimethylchromen-6-yl)methyl] acetate?
[(6,7-dimethoxyquinolin-4-yl)-(5-methoxy-2,2-dimethylchromen-6-yl)methyl] acetate has a molecular weight of 449.50 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6,7-dimethoxyquinolin-4-yl)-(5-methoxy-2,2-dimethylchromen-6-yl)methyl] acetate is sourced from PubChem (CID 121241169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).