4a-O-ethyl 9-O-methyl 9-cyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a,9-dicarboxylate

C17H21NO4 — CID 134348167

IUPAC4a-O-ethyl 9-O-methyl 9-cyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a,9-dicarboxylate
SMILESCCOC(=O)C12CC=CCC(C#N)(C(=O)OC)C1=CCCC2
InChIInChI=1S/C17H21NO4/c1-3-22-15(20)16-9-5-4-8-13(16)17(12-18,14(19)21-2)11-7-6-10-16/h6-8H,3-5,9-11H2,1-2H3
InChIKeyQKSRCABMQXQFFC-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.68
Rot. Bonds3

About 4a-O-ethyl 9-O-methyl 9-cyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a,9-dicarboxylate

4a-O-ethyl 9-O-methyl 9-cyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a,9-dicarboxylate (PubChem CID 134348167) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 4a-O-ethyl 9-O-methyl 9-cyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a,9-dicarboxylate.

Molecular Properties

Compound Name4a-O-ethyl 9-O-methyl 9-cyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a,9-dicarboxylate
PubChem CID134348167
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name4a-O-ethyl 9-O-methyl 9-cyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a,9-dicarboxylate
SMILESCCOC(=O)C12CC=CCC(C#N)(C(=O)OC)C1=CCCC2
InChIInChI=1S/C17H21NO4/c1-3-22-15(20)16-9-5-4-8-13(16)17(12-18,14(19)21-2)11-7-6-10-16/h6-8H,3-5,9-11H2,1-2H3
InChIKeyQKSRCABMQXQFFC-UHFFFAOYSA-N
XLogP2.68
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4a-O-ethyl 9-O-methyl 9-cyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a,9-dicarboxylate?
The IUPAC name of 4a-O-ethyl 9-O-methyl 9-cyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a,9-dicarboxylate (CID 134348167) is 4a-O-ethyl 9-O-methyl 9-cyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a,9-dicarboxylate.
What is the SMILES notation for 4a-O-ethyl 9-O-methyl 9-cyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a,9-dicarboxylate?
The canonical SMILES for 4a-O-ethyl 9-O-methyl 9-cyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a,9-dicarboxylate is CCOC(=O)C12CC=CCC(C#N)(C(=O)OC)C1=CCCC2.
What is the InChIKey of 4a-O-ethyl 9-O-methyl 9-cyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a,9-dicarboxylate?
The InChIKey is QKSRCABMQXQFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-3-22-15(20)16-9-5-4-8-13(16)17(12-18,14(19)21-2)11-7-6-10-16/h6-8H,3-5,9-11H2,1-2H3.
What are the key properties of 4a-O-ethyl 9-O-methyl 9-cyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a,9-dicarboxylate?
4a-O-ethyl 9-O-methyl 9-cyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a,9-dicarboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-O-ethyl 9-O-methyl 9-cyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a,9-dicarboxylate is sourced from PubChem (CID 134348167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).