3-(1,3-benzodioxol-5-yl)-7-methoxy-6-propan-2-ylchromen-4-one

C20H18O5 — CID 4224623

IUPAC3-(1,3-benzodioxol-5-yl)-7-methoxy-6-propan-2-ylchromen-4-one
SMILESCOc1cc2occ(-c3ccc4c(c3)OCO4)c(=O)c2cc1C(C)C
InChIInChI=1S/C20H18O5/c1-11(2)13-7-14-18(8-17(13)22-3)23-9-15(20(14)21)12-4-5-16-19(6-12)25-10-24-16/h4-9,11H,10H2,1-3H3
InChIKeyLLULMBUAJILGLA-UHFFFAOYSA-N
MW338.36 g/mol
LogP4.32
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-7-methoxy-6-propan-2-ylchromen-4-one

3-(1,3-benzodioxol-5-yl)-7-methoxy-6-propan-2-ylchromen-4-one (PubChem CID 4224623) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-7-methoxy-6-propan-2-ylchromen-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-7-methoxy-6-propan-2-ylchromen-4-one
PubChem CID4224623
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name3-(1,3-benzodioxol-5-yl)-7-methoxy-6-propan-2-ylchromen-4-one
SMILESCOc1cc2occ(-c3ccc4c(c3)OCO4)c(=O)c2cc1C(C)C
InChIInChI=1S/C20H18O5/c1-11(2)13-7-14-18(8-17(13)22-3)23-9-15(20(14)21)12-4-5-16-19(6-12)25-10-24-16/h4-9,11H,10H2,1-3H3
InChIKeyLLULMBUAJILGLA-UHFFFAOYSA-N
XLogP4.32
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-7-methoxy-6-propan-2-ylchromen-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-7-methoxy-6-propan-2-ylchromen-4-one (CID 4224623) is 3-(1,3-benzodioxol-5-yl)-7-methoxy-6-propan-2-ylchromen-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-7-methoxy-6-propan-2-ylchromen-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-7-methoxy-6-propan-2-ylchromen-4-one is COc1cc2occ(-c3ccc4c(c3)OCO4)c(=O)c2cc1C(C)C.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-7-methoxy-6-propan-2-ylchromen-4-one?
The InChIKey is LLULMBUAJILGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-11(2)13-7-14-18(8-17(13)22-3)23-9-15(20(14)21)12-4-5-16-19(6-12)25-10-24-16/h4-9,11H,10H2,1-3H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-7-methoxy-6-propan-2-ylchromen-4-one?
3-(1,3-benzodioxol-5-yl)-7-methoxy-6-propan-2-ylchromen-4-one has a molecular weight of 338.36 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-7-methoxy-6-propan-2-ylchromen-4-one is sourced from PubChem (CID 4224623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).