3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6,7-bis(phenylmethoxy)chromen-4-one

C32H26O8 — CID 149121737

IUPAC3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6,7-bis(phenylmethoxy)chromen-4-one
SMILESCOc1cc(-c2coc3cc(OCc4ccccc4)c(OCc4ccccc4)cc3c2=O)c(OC)c2c1OCO2
InChIInChI=1S/C32H26O8/c1-34-28-13-22(30(35-2)32-31(28)39-19-40-32)24-18-38-25-15-27(37-17-21-11-7-4-8-12-21)26(14-23(25)29(24)33)36-16-20-9-5-3-6-10-20/h3-15,18H,16-17,19H2,1-2H3
InChIKeyQZQSOSHSDHUBIO-UHFFFAOYSA-N
MW538.55 g/mol
LogP6.36
Rot. Bonds9

About 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6,7-bis(phenylmethoxy)chromen-4-one

3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6,7-bis(phenylmethoxy)chromen-4-one (PubChem CID 149121737) has the molecular formula C32H26O8 and a molecular weight of 538.55 g/mol. Its IUPAC name is 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6,7-bis(phenylmethoxy)chromen-4-one.

Molecular Properties

Compound Name3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6,7-bis(phenylmethoxy)chromen-4-one
PubChem CID149121737
Molecular FormulaC32H26O8
Molecular Weight538.55 g/mol
Exact Mass538.16
IUPAC Name3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6,7-bis(phenylmethoxy)chromen-4-one
SMILESCOc1cc(-c2coc3cc(OCc4ccccc4)c(OCc4ccccc4)cc3c2=O)c(OC)c2c1OCO2
InChIInChI=1S/C32H26O8/c1-34-28-13-22(30(35-2)32-31(28)39-19-40-32)24-18-38-25-15-27(37-17-21-11-7-4-8-12-21)26(14-23(25)29(24)33)36-16-20-9-5-3-6-10-20/h3-15,18H,16-17,19H2,1-2H3
InChIKeyQZQSOSHSDHUBIO-UHFFFAOYSA-N
XLogP6.36
TPSA85.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 56.36
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)-6,7-bis(phenylmethoxy)chromen-4-one?
The IUPAC name of 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6,7-bis(phenylmethoxy)chromen-4-one (CID 149121737) is 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6,7-bis(phenylmethoxy)chromen-4-one.
What is the SMILES notation for 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6,7-bis(phenylmethoxy)chromen-4-one?
The canonical SMILES for 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6,7-bis(phenylmethoxy)chromen-4-one is COc1cc(-c2coc3cc(OCc4ccccc4)c(OCc4ccccc4)cc3c2=O)c(OC)c2c1OCO2.
What is the InChIKey of 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6,7-bis(phenylmethoxy)chromen-4-one?
The InChIKey is QZQSOSHSDHUBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26O8/c1-34-28-13-22(30(35-2)32-31(28)39-19-40-32)24-18-38-25-15-27(37-17-21-11-7-4-8-12-21)26(14-23(25)29(24)33)36-16-20-9-5-3-6-10-20/h3-15,18H,16-17,19H2,1-2H3.
What are the key properties of 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6,7-bis(phenylmethoxy)chromen-4-one?
3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-6,7-bis(phenylmethoxy)chromen-4-one has a molecular weight of 538.55 g/mol, XLogP of 6.36, 9 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)-6,7-bis(phenylmethoxy)chromen-4-one is sourced from PubChem (CID 149121737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).