methyl 3-(4-methylphenyl)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate

C20H20O3 — CID 138754844

IUPACmethyl 3-(4-methylphenyl)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate
SMILESCOC(=O)C1CCCc2ccc(-c3ccc(C)cc3)cc2C1=O
InChIInChI=1S/C20H20O3/c1-13-6-8-14(9-7-13)16-11-10-15-4-3-5-17(20(22)23-2)19(21)18(15)12-16/h6-12,17H,3-5H2,1-2H3
InChIKeyGJJJEVREGPXSJG-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.97
Rot. Bonds2

About methyl 3-(4-methylphenyl)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate

methyl 3-(4-methylphenyl)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate (PubChem CID 138754844) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is methyl 3-(4-methylphenyl)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-methylphenyl)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate
PubChem CID138754844
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Namemethyl 3-(4-methylphenyl)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate
SMILESCOC(=O)C1CCCc2ccc(-c3ccc(C)cc3)cc2C1=O
InChIInChI=1S/C20H20O3/c1-13-6-8-14(9-7-13)16-11-10-15-4-3-5-17(20(22)23-2)19(21)18(15)12-16/h6-12,17H,3-5H2,1-2H3
InChIKeyGJJJEVREGPXSJG-UHFFFAOYSA-N
XLogP3.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-(4-methylphenyl)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methylphenyl)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate?
The IUPAC name of methyl 3-(4-methylphenyl)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate (CID 138754844) is methyl 3-(4-methylphenyl)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate.
What is the SMILES notation for methyl 3-(4-methylphenyl)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate?
The canonical SMILES for methyl 3-(4-methylphenyl)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate is COC(=O)C1CCCc2ccc(-c3ccc(C)cc3)cc2C1=O.
What is the InChIKey of methyl 3-(4-methylphenyl)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate?
The InChIKey is GJJJEVREGPXSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3/c1-13-6-8-14(9-7-13)16-11-10-15-4-3-5-17(20(22)23-2)19(21)18(15)12-16/h6-12,17H,3-5H2,1-2H3.
What are the key properties of methyl 3-(4-methylphenyl)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate?
methyl 3-(4-methylphenyl)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate has a molecular weight of 308.38 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylphenyl)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate is sourced from PubChem (CID 138754844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).