7-methyl-2,4-bis[(2,3,4-trimethoxyphenyl)methylidene]-1,5-benzodioxepin-3-one

C30H30O9 — CID 123907746

IUPAC7-methyl-2,4-bis[(2,3,4-trimethoxyphenyl)methylidene]-1,5-benzodioxepin-3-one
SMILESCOc1ccc(C=C2Oc3ccc(C)cc3OC(=Cc3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC
InChIInChI=1S/C30H30O9/c1-17-8-11-20-23(14-17)39-25(16-19-10-13-22(33-3)30(37-7)28(19)35-5)26(31)24(38-20)15-18-9-12-21(32-2)29(36-6)27(18)34-4/h8-16H,1-7H3
InChIKeyADGQHFXPZZGITG-UHFFFAOYSA-N
MW534.56 g/mol
LogP5.47
Rot. Bonds8

About 7-methyl-2,4-bis[(2,3,4-trimethoxyphenyl)methylidene]-1,5-benzodioxepin-3-one

7-methyl-2,4-bis[(2,3,4-trimethoxyphenyl)methylidene]-1,5-benzodioxepin-3-one (PubChem CID 123907746) has the molecular formula C30H30O9 and a molecular weight of 534.56 g/mol. Its IUPAC name is 7-methyl-2,4-bis[(2,3,4-trimethoxyphenyl)methylidene]-1,5-benzodioxepin-3-one.

Molecular Properties

Compound Name7-methyl-2,4-bis[(2,3,4-trimethoxyphenyl)methylidene]-1,5-benzodioxepin-3-one
PubChem CID123907746
Molecular FormulaC30H30O9
Molecular Weight534.56 g/mol
Exact Mass534.19
IUPAC Name7-methyl-2,4-bis[(2,3,4-trimethoxyphenyl)methylidene]-1,5-benzodioxepin-3-one
SMILESCOc1ccc(C=C2Oc3ccc(C)cc3OC(=Cc3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC
InChIInChI=1S/C30H30O9/c1-17-8-11-20-23(14-17)39-25(16-19-10-13-22(33-3)30(37-7)28(19)35-5)26(31)24(38-20)15-18-9-12-21(32-2)29(36-6)27(18)34-4/h8-16H,1-7H3
InChIKeyADGQHFXPZZGITG-UHFFFAOYSA-N
XLogP5.47
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.56
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2,4-bis[(2,3,4-trimethoxyphenyl)methylidene]-1,5-benzodioxepin-3-one?
The IUPAC name of 7-methyl-2,4-bis[(2,3,4-trimethoxyphenyl)methylidene]-1,5-benzodioxepin-3-one (CID 123907746) is 7-methyl-2,4-bis[(2,3,4-trimethoxyphenyl)methylidene]-1,5-benzodioxepin-3-one.
What is the SMILES notation for 7-methyl-2,4-bis[(2,3,4-trimethoxyphenyl)methylidene]-1,5-benzodioxepin-3-one?
The canonical SMILES for 7-methyl-2,4-bis[(2,3,4-trimethoxyphenyl)methylidene]-1,5-benzodioxepin-3-one is COc1ccc(C=C2Oc3ccc(C)cc3OC(=Cc3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC.
What is the InChIKey of 7-methyl-2,4-bis[(2,3,4-trimethoxyphenyl)methylidene]-1,5-benzodioxepin-3-one?
The InChIKey is ADGQHFXPZZGITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O9/c1-17-8-11-20-23(14-17)39-25(16-19-10-13-22(33-3)30(37-7)28(19)35-5)26(31)24(38-20)15-18-9-12-21(32-2)29(36-6)27(18)34-4/h8-16H,1-7H3.
What are the key properties of 7-methyl-2,4-bis[(2,3,4-trimethoxyphenyl)methylidene]-1,5-benzodioxepin-3-one?
7-methyl-2,4-bis[(2,3,4-trimethoxyphenyl)methylidene]-1,5-benzodioxepin-3-one has a molecular weight of 534.56 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2,4-bis[(2,3,4-trimethoxyphenyl)methylidene]-1,5-benzodioxepin-3-one is sourced from PubChem (CID 123907746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).