6,7-dimethoxy-3-(4-methoxyphenyl)-4-[(E)-2-(4-methoxyphenyl)ethenyl]isochromen-1-one

C27H24O6 — CID 25058222

IUPAC6,7-dimethoxy-3-(4-methoxyphenyl)-4-[(E)-2-(4-methoxyphenyl)ethenyl]isochromen-1-one
SMILESCOc1ccc(/C=C/c2c(-c3ccc(OC)cc3)oc(=O)c3cc(OC)c(OC)cc23)cc1
InChIInChI=1S/C27H24O6/c1-29-19-10-5-17(6-11-19)7-14-21-22-15-24(31-3)25(32-4)16-23(22)27(28)33-26(21)18-8-12-20(30-2)13-9-18/h5-16H,1-4H3/b14-7+
InChIKeyJLNVEEDJVMJWNA-VGOFMYFVSA-N
MW444.48 g/mol
LogP5.66
Rot. Bonds7

About 6,7-dimethoxy-3-(4-methoxyphenyl)-4-[(E)-2-(4-methoxyphenyl)ethenyl]isochromen-1-one

6,7-dimethoxy-3-(4-methoxyphenyl)-4-[(E)-2-(4-methoxyphenyl)ethenyl]isochromen-1-one (PubChem CID 25058222) has the molecular formula C27H24O6 and a molecular weight of 444.48 g/mol. Its IUPAC name is 6,7-dimethoxy-3-(4-methoxyphenyl)-4-[(E)-2-(4-methoxyphenyl)ethenyl]isochromen-1-one.

Molecular Properties

Compound Name6,7-dimethoxy-3-(4-methoxyphenyl)-4-[(E)-2-(4-methoxyphenyl)ethenyl]isochromen-1-one
PubChem CID25058222
Molecular FormulaC27H24O6
Molecular Weight444.48 g/mol
Exact Mass444.16
IUPAC Name6,7-dimethoxy-3-(4-methoxyphenyl)-4-[(E)-2-(4-methoxyphenyl)ethenyl]isochromen-1-one
SMILESCOc1ccc(/C=C/c2c(-c3ccc(OC)cc3)oc(=O)c3cc(OC)c(OC)cc23)cc1
InChIInChI=1S/C27H24O6/c1-29-19-10-5-17(6-11-19)7-14-21-22-15-24(31-3)25(32-4)16-23(22)27(28)33-26(21)18-8-12-20(30-2)13-9-18/h5-16H,1-4H3/b14-7+
InChIKeyJLNVEEDJVMJWNA-VGOFMYFVSA-N
XLogP5.66
TPSA67.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.48
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-3-(4-methoxyphenyl)-4-[(E)-2-(4-methoxyphenyl)ethenyl]isochromen-1-one?
The IUPAC name of 6,7-dimethoxy-3-(4-methoxyphenyl)-4-[(E)-2-(4-methoxyphenyl)ethenyl]isochromen-1-one (CID 25058222) is 6,7-dimethoxy-3-(4-methoxyphenyl)-4-[(E)-2-(4-methoxyphenyl)ethenyl]isochromen-1-one.
What is the SMILES notation for 6,7-dimethoxy-3-(4-methoxyphenyl)-4-[(E)-2-(4-methoxyphenyl)ethenyl]isochromen-1-one?
The canonical SMILES for 6,7-dimethoxy-3-(4-methoxyphenyl)-4-[(E)-2-(4-methoxyphenyl)ethenyl]isochromen-1-one is COc1ccc(/C=C/c2c(-c3ccc(OC)cc3)oc(=O)c3cc(OC)c(OC)cc23)cc1.
What is the InChIKey of 6,7-dimethoxy-3-(4-methoxyphenyl)-4-[(E)-2-(4-methoxyphenyl)ethenyl]isochromen-1-one?
The InChIKey is JLNVEEDJVMJWNA-VGOFMYFVSA-N. The full InChI is InChI=1S/C27H24O6/c1-29-19-10-5-17(6-11-19)7-14-21-22-15-24(31-3)25(32-4)16-23(22)27(28)33-26(21)18-8-12-20(30-2)13-9-18/h5-16H,1-4H3/b14-7+.
What are the key properties of 6,7-dimethoxy-3-(4-methoxyphenyl)-4-[(E)-2-(4-methoxyphenyl)ethenyl]isochromen-1-one?
6,7-dimethoxy-3-(4-methoxyphenyl)-4-[(E)-2-(4-methoxyphenyl)ethenyl]isochromen-1-one has a molecular weight of 444.48 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3-(4-methoxyphenyl)-4-[(E)-2-(4-methoxyphenyl)ethenyl]isochromen-1-one is sourced from PubChem (CID 25058222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).