3-(2-benzyl-4-ethoxyphenyl)-8,8-dimethyl-2H-pyrano[2,3-f]chromene

C29H28O3 — CID 161405834

IUPAC3-(2-benzyl-4-ethoxyphenyl)-8,8-dimethyl-2H-pyrano[2,3-f]chromene
SMILESCCOc1ccc(C2=Cc3ccc4c(c3OC2)C=CC(C)(C)O4)c(Cc2ccccc2)c1
InChIInChI=1S/C29H28O3/c1-4-30-24-11-12-25(22(18-24)16-20-8-6-5-7-9-20)23-17-21-10-13-27-26(28(21)31-19-23)14-15-29(2,3)32-27/h5-15,17-18H,4,16,19H2,1-3H3
InChIKeyMJJVCCUAEVQLAH-UHFFFAOYSA-N
MW424.54 g/mol
LogP6.79
Rot. Bonds5

About 3-(2-benzyl-4-ethoxyphenyl)-8,8-dimethyl-2H-pyrano[2,3-f]chromene

3-(2-benzyl-4-ethoxyphenyl)-8,8-dimethyl-2H-pyrano[2,3-f]chromene (PubChem CID 161405834) has the molecular formula C29H28O3 and a molecular weight of 424.54 g/mol. Its IUPAC name is 3-(2-benzyl-4-ethoxyphenyl)-8,8-dimethyl-2H-pyrano[2,3-f]chromene.

Molecular Properties

Compound Name3-(2-benzyl-4-ethoxyphenyl)-8,8-dimethyl-2H-pyrano[2,3-f]chromene
PubChem CID161405834
Molecular FormulaC29H28O3
Molecular Weight424.54 g/mol
Exact Mass424.20
IUPAC Name3-(2-benzyl-4-ethoxyphenyl)-8,8-dimethyl-2H-pyrano[2,3-f]chromene
SMILESCCOc1ccc(C2=Cc3ccc4c(c3OC2)C=CC(C)(C)O4)c(Cc2ccccc2)c1
InChIInChI=1S/C29H28O3/c1-4-30-24-11-12-25(22(18-24)16-20-8-6-5-7-9-20)23-17-21-10-13-27-26(28(21)31-19-23)14-15-29(2,3)32-27/h5-15,17-18H,4,16,19H2,1-3H3
InChIKeyMJJVCCUAEVQLAH-UHFFFAOYSA-N
XLogP6.79
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-benzyl-4-ethoxyphenyl)-8,8-dimethyl-2H-pyrano[2,3-f]chromene?
The IUPAC name of 3-(2-benzyl-4-ethoxyphenyl)-8,8-dimethyl-2H-pyrano[2,3-f]chromene (CID 161405834) is 3-(2-benzyl-4-ethoxyphenyl)-8,8-dimethyl-2H-pyrano[2,3-f]chromene.
What is the SMILES notation for 3-(2-benzyl-4-ethoxyphenyl)-8,8-dimethyl-2H-pyrano[2,3-f]chromene?
The canonical SMILES for 3-(2-benzyl-4-ethoxyphenyl)-8,8-dimethyl-2H-pyrano[2,3-f]chromene is CCOc1ccc(C2=Cc3ccc4c(c3OC2)C=CC(C)(C)O4)c(Cc2ccccc2)c1.
What is the InChIKey of 3-(2-benzyl-4-ethoxyphenyl)-8,8-dimethyl-2H-pyrano[2,3-f]chromene?
The InChIKey is MJJVCCUAEVQLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O3/c1-4-30-24-11-12-25(22(18-24)16-20-8-6-5-7-9-20)23-17-21-10-13-27-26(28(21)31-19-23)14-15-29(2,3)32-27/h5-15,17-18H,4,16,19H2,1-3H3.
What are the key properties of 3-(2-benzyl-4-ethoxyphenyl)-8,8-dimethyl-2H-pyrano[2,3-f]chromene?
3-(2-benzyl-4-ethoxyphenyl)-8,8-dimethyl-2H-pyrano[2,3-f]chromene has a molecular weight of 424.54 g/mol, XLogP of 6.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzyl-4-ethoxyphenyl)-8,8-dimethyl-2H-pyrano[2,3-f]chromene is sourced from PubChem (CID 161405834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).