4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-(4-methoxyphenyl)isochromen-1-one

C25H20O7 — CID 25058356

IUPAC4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-(4-methoxyphenyl)isochromen-1-one
SMILESCOc1ccc(-c2oc(=O)c3cc(OC)c(OC)cc3c2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H20O7/c1-27-16-7-4-14(5-8-16)24-23(15-6-9-19-22(10-15)31-13-30-19)17-11-20(28-2)21(29-3)12-18(17)25(26)32-24/h4-12H,13H2,1-3H3
InChIKeyWSCSHQCHSWLGSN-UHFFFAOYSA-N
MW432.43 g/mol
LogP4.88
Rot. Bonds5

About 4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-(4-methoxyphenyl)isochromen-1-one

4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-(4-methoxyphenyl)isochromen-1-one (PubChem CID 25058356) has the molecular formula C25H20O7 and a molecular weight of 432.43 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-(4-methoxyphenyl)isochromen-1-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-(4-methoxyphenyl)isochromen-1-one
PubChem CID25058356
Molecular FormulaC25H20O7
Molecular Weight432.43 g/mol
Exact Mass432.12
IUPAC Name4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-(4-methoxyphenyl)isochromen-1-one
SMILESCOc1ccc(-c2oc(=O)c3cc(OC)c(OC)cc3c2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H20O7/c1-27-16-7-4-14(5-8-16)24-23(15-6-9-19-22(10-15)31-13-30-19)17-11-20(28-2)21(29-3)12-18(17)25(26)32-24/h4-12H,13H2,1-3H3
InChIKeyWSCSHQCHSWLGSN-UHFFFAOYSA-N
XLogP4.88
TPSA76.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-(4-methoxyphenyl)isochromen-1-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-(4-methoxyphenyl)isochromen-1-one (CID 25058356) is 4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-(4-methoxyphenyl)isochromen-1-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-(4-methoxyphenyl)isochromen-1-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-(4-methoxyphenyl)isochromen-1-one is COc1ccc(-c2oc(=O)c3cc(OC)c(OC)cc3c2-c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-(4-methoxyphenyl)isochromen-1-one?
The InChIKey is WSCSHQCHSWLGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O7/c1-27-16-7-4-14(5-8-16)24-23(15-6-9-19-22(10-15)31-13-30-19)17-11-20(28-2)21(29-3)12-18(17)25(26)32-24/h4-12H,13H2,1-3H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-(4-methoxyphenyl)isochromen-1-one?
4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-(4-methoxyphenyl)isochromen-1-one has a molecular weight of 432.43 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-(4-methoxyphenyl)isochromen-1-one is sourced from PubChem (CID 25058356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).