4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethylchromen-6-yl)but-2-yn-1-one

C24H24O6 — CID 11292723

IUPAC4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethylchromen-6-yl)but-2-yn-1-one
SMILESCOc1ccc(OCC#CC(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)cc1OC
InChIInChI=1S/C24H24O6/c1-24(2)13-12-18-20(30-24)11-9-17(23(18)28-5)19(25)7-6-14-29-16-8-10-21(26-3)22(15-16)27-4/h8-13,15H,14H2,1-5H3
InChIKeyAFYSUDGTPSUCPG-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.16
Rot. Bonds6

About 4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethylchromen-6-yl)but-2-yn-1-one

4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethylchromen-6-yl)but-2-yn-1-one (PubChem CID 11292723) has the molecular formula C24H24O6 and a molecular weight of 408.45 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethylchromen-6-yl)but-2-yn-1-one.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethylchromen-6-yl)but-2-yn-1-one
PubChem CID11292723
Molecular FormulaC24H24O6
Molecular Weight408.45 g/mol
Exact Mass408.16
IUPAC Name4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethylchromen-6-yl)but-2-yn-1-one
SMILESCOc1ccc(OCC#CC(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)cc1OC
InChIInChI=1S/C24H24O6/c1-24(2)13-12-18-20(30-24)11-9-17(23(18)28-5)19(25)7-6-14-29-16-8-10-21(26-3)22(15-16)27-4/h8-13,15H,14H2,1-5H3
InChIKeyAFYSUDGTPSUCPG-UHFFFAOYSA-N
XLogP4.16
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethylchromen-6-yl)but-2-yn-1-one?
The IUPAC name of 4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethylchromen-6-yl)but-2-yn-1-one (CID 11292723) is 4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethylchromen-6-yl)but-2-yn-1-one.
What is the SMILES notation for 4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethylchromen-6-yl)but-2-yn-1-one?
The canonical SMILES for 4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethylchromen-6-yl)but-2-yn-1-one is COc1ccc(OCC#CC(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethylchromen-6-yl)but-2-yn-1-one?
The InChIKey is AFYSUDGTPSUCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O6/c1-24(2)13-12-18-20(30-24)11-9-17(23(18)28-5)19(25)7-6-14-29-16-8-10-21(26-3)22(15-16)27-4/h8-13,15H,14H2,1-5H3.
What are the key properties of 4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethylchromen-6-yl)but-2-yn-1-one?
4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethylchromen-6-yl)but-2-yn-1-one has a molecular weight of 408.45 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethylchromen-6-yl)but-2-yn-1-one is sourced from PubChem (CID 11292723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).