dimethyl 4-[2-(2,4-dimethoxyphenyl)ethynyl]-7-methoxy-1,3-dihydroindeno[5,6-b][1]benzofuran-2,2-dicarboxylate

C30H26O8 — CID 145444604

IUPACdimethyl 4-[2-(2,4-dimethoxyphenyl)ethynyl]-7-methoxy-1,3-dihydroindeno[5,6-b][1]benzofuran-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2cc3oc4cc(OC)ccc4c3c(C#Cc3ccc(OC)cc3OC)c2C1
InChIInChI=1S/C30H26O8/c1-33-19-8-6-17(24(13-19)35-3)7-10-21-23-16-30(28(31)36-4,29(32)37-5)15-18(23)12-26-27(21)22-11-9-20(34-2)14-25(22)38-26/h6,8-9,11-14H,15-16H2,1-5H3
InChIKeyFRCYTZSQQZQHGW-UHFFFAOYSA-N
MW514.53 g/mol
LogP4.44
Rot. Bonds5

About dimethyl 4-[2-(2,4-dimethoxyphenyl)ethynyl]-7-methoxy-1,3-dihydroindeno[5,6-b][1]benzofuran-2,2-dicarboxylate

dimethyl 4-[2-(2,4-dimethoxyphenyl)ethynyl]-7-methoxy-1,3-dihydroindeno[5,6-b][1]benzofuran-2,2-dicarboxylate (PubChem CID 145444604) has the molecular formula C30H26O8 and a molecular weight of 514.53 g/mol. Its IUPAC name is dimethyl 4-[2-(2,4-dimethoxyphenyl)ethynyl]-7-methoxy-1,3-dihydroindeno[5,6-b][1]benzofuran-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[2-(2,4-dimethoxyphenyl)ethynyl]-7-methoxy-1,3-dihydroindeno[5,6-b][1]benzofuran-2,2-dicarboxylate
PubChem CID145444604
Molecular FormulaC30H26O8
Molecular Weight514.53 g/mol
Exact Mass514.16
IUPAC Namedimethyl 4-[2-(2,4-dimethoxyphenyl)ethynyl]-7-methoxy-1,3-dihydroindeno[5,6-b][1]benzofuran-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2cc3oc4cc(OC)ccc4c3c(C#Cc3ccc(OC)cc3OC)c2C1
InChIInChI=1S/C30H26O8/c1-33-19-8-6-17(24(13-19)35-3)7-10-21-23-16-30(28(31)36-4,29(32)37-5)15-18(23)12-26-27(21)22-11-9-20(34-2)14-25(22)38-26/h6,8-9,11-14H,15-16H2,1-5H3
InChIKeyFRCYTZSQQZQHGW-UHFFFAOYSA-N
XLogP4.44
TPSA93.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[2-(2,4-dimethoxyphenyl)ethynyl]-7-methoxy-1,3-dihydroindeno[5,6-b][1]benzofuran-2,2-dicarboxylate?
The IUPAC name of dimethyl 4-[2-(2,4-dimethoxyphenyl)ethynyl]-7-methoxy-1,3-dihydroindeno[5,6-b][1]benzofuran-2,2-dicarboxylate (CID 145444604) is dimethyl 4-[2-(2,4-dimethoxyphenyl)ethynyl]-7-methoxy-1,3-dihydroindeno[5,6-b][1]benzofuran-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-[2-(2,4-dimethoxyphenyl)ethynyl]-7-methoxy-1,3-dihydroindeno[5,6-b][1]benzofuran-2,2-dicarboxylate?
The canonical SMILES for dimethyl 4-[2-(2,4-dimethoxyphenyl)ethynyl]-7-methoxy-1,3-dihydroindeno[5,6-b][1]benzofuran-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2cc3oc4cc(OC)ccc4c3c(C#Cc3ccc(OC)cc3OC)c2C1.
What is the InChIKey of dimethyl 4-[2-(2,4-dimethoxyphenyl)ethynyl]-7-methoxy-1,3-dihydroindeno[5,6-b][1]benzofuran-2,2-dicarboxylate?
The InChIKey is FRCYTZSQQZQHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O8/c1-33-19-8-6-17(24(13-19)35-3)7-10-21-23-16-30(28(31)36-4,29(32)37-5)15-18(23)12-26-27(21)22-11-9-20(34-2)14-25(22)38-26/h6,8-9,11-14H,15-16H2,1-5H3.
What are the key properties of dimethyl 4-[2-(2,4-dimethoxyphenyl)ethynyl]-7-methoxy-1,3-dihydroindeno[5,6-b][1]benzofuran-2,2-dicarboxylate?
dimethyl 4-[2-(2,4-dimethoxyphenyl)ethynyl]-7-methoxy-1,3-dihydroindeno[5,6-b][1]benzofuran-2,2-dicarboxylate has a molecular weight of 514.53 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[2-(2,4-dimethoxyphenyl)ethynyl]-7-methoxy-1,3-dihydroindeno[5,6-b][1]benzofuran-2,2-dicarboxylate is sourced from PubChem (CID 145444604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).