3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-7-methoxy-6-phenylmethoxychromen-4-one

C26H22O8 — CID 132578543

IUPAC3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-7-methoxy-6-phenylmethoxychromen-4-one
SMILESCOc1cc2occ(-c3cc(OC)c4c(c3OC)OCO4)c(=O)c2cc1OCc1ccccc1
InChIInChI=1S/C26H22O8/c1-28-20-11-19-17(10-21(20)31-12-15-7-5-4-6-8-15)23(27)18(13-32-19)16-9-22(29-2)25-26(24(16)30-3)34-14-33-25/h4-11,13H,12,14H2,1-3H3
InChIKeyDDFAMGJXIWCUEF-UHFFFAOYSA-N
MW462.45 g/mol
LogP4.79
Rot. Bonds7

About 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-7-methoxy-6-phenylmethoxychromen-4-one

3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-7-methoxy-6-phenylmethoxychromen-4-one (PubChem CID 132578543) has the molecular formula C26H22O8 and a molecular weight of 462.45 g/mol. Its IUPAC name is 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-7-methoxy-6-phenylmethoxychromen-4-one.

Molecular Properties

Compound Name3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-7-methoxy-6-phenylmethoxychromen-4-one
PubChem CID132578543
Molecular FormulaC26H22O8
Molecular Weight462.45 g/mol
Exact Mass462.13
IUPAC Name3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-7-methoxy-6-phenylmethoxychromen-4-one
SMILESCOc1cc2occ(-c3cc(OC)c4c(c3OC)OCO4)c(=O)c2cc1OCc1ccccc1
InChIInChI=1S/C26H22O8/c1-28-20-11-19-17(10-21(20)31-12-15-7-5-4-6-8-15)23(27)18(13-32-19)16-9-22(29-2)25-26(24(16)30-3)34-14-33-25/h4-11,13H,12,14H2,1-3H3
InChIKeyDDFAMGJXIWCUEF-UHFFFAOYSA-N
XLogP4.79
TPSA85.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-7-methoxy-6-phenylmethoxychromen-4-one?
The IUPAC name of 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-7-methoxy-6-phenylmethoxychromen-4-one (CID 132578543) is 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-7-methoxy-6-phenylmethoxychromen-4-one.
What is the SMILES notation for 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-7-methoxy-6-phenylmethoxychromen-4-one?
The canonical SMILES for 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-7-methoxy-6-phenylmethoxychromen-4-one is COc1cc2occ(-c3cc(OC)c4c(c3OC)OCO4)c(=O)c2cc1OCc1ccccc1.
What is the InChIKey of 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-7-methoxy-6-phenylmethoxychromen-4-one?
The InChIKey is DDFAMGJXIWCUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O8/c1-28-20-11-19-17(10-21(20)31-12-15-7-5-4-6-8-15)23(27)18(13-32-19)16-9-22(29-2)25-26(24(16)30-3)34-14-33-25/h4-11,13H,12,14H2,1-3H3.
What are the key properties of 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-7-methoxy-6-phenylmethoxychromen-4-one?
3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-7-methoxy-6-phenylmethoxychromen-4-one has a molecular weight of 462.45 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-7-methoxy-6-phenylmethoxychromen-4-one is sourced from PubChem (CID 132578543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).