tetramethyl (8E)-8-(4-chlorophenyl)-5,7,10,12-tetrahydrobenzo[10]annulene-6,6,11,11-tetracarboxylate

C28H29ClO8 — CID 101479721

IUPACtetramethyl (8E)-8-(4-chlorophenyl)-5,7,10,12-tetrahydrobenzo[10]annulene-6,6,11,11-tetracarboxylate
SMILESCOC(=O)C1(C(=O)OC)C/C=C(/c2ccc(Cl)cc2)CC(C(=O)OC)(C(=O)OC)Cc2ccccc2C1
InChIInChI=1S/C28H29ClO8/c1-34-23(30)27(24(31)35-2)14-13-21(18-9-11-22(29)12-10-18)17-28(25(32)36-3,26(33)37-4)16-20-8-6-5-7-19(20)15-27/h5-13H,14-17H2,1-4H3/b21-13+
InChIKeyUTWLIYGHHOEJQJ-FYJGNVAPSA-N
MW528.99 g/mol
LogP3.97
Rot. Bonds5

About tetramethyl (8E)-8-(4-chlorophenyl)-5,7,10,12-tetrahydrobenzo[10]annulene-6,6,11,11-tetracarboxylate

tetramethyl (8E)-8-(4-chlorophenyl)-5,7,10,12-tetrahydrobenzo[10]annulene-6,6,11,11-tetracarboxylate (PubChem CID 101479721) has the molecular formula C28H29ClO8 and a molecular weight of 528.99 g/mol. Its IUPAC name is tetramethyl (8E)-8-(4-chlorophenyl)-5,7,10,12-tetrahydrobenzo[10]annulene-6,6,11,11-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (8E)-8-(4-chlorophenyl)-5,7,10,12-tetrahydrobenzo[10]annulene-6,6,11,11-tetracarboxylate
PubChem CID101479721
Molecular FormulaC28H29ClO8
Molecular Weight528.99 g/mol
Exact Mass528.16
IUPAC Nametetramethyl (8E)-8-(4-chlorophenyl)-5,7,10,12-tetrahydrobenzo[10]annulene-6,6,11,11-tetracarboxylate
SMILESCOC(=O)C1(C(=O)OC)C/C=C(/c2ccc(Cl)cc2)CC(C(=O)OC)(C(=O)OC)Cc2ccccc2C1
InChIInChI=1S/C28H29ClO8/c1-34-23(30)27(24(31)35-2)14-13-21(18-9-11-22(29)12-10-18)17-28(25(32)36-3,26(33)37-4)16-20-8-6-5-7-19(20)15-27/h5-13H,14-17H2,1-4H3/b21-13+
InChIKeyUTWLIYGHHOEJQJ-FYJGNVAPSA-N
XLogP3.97
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.99
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tetramethyl (8E)-8-(4-chlorophenyl)-5,7,10,12-tetrahydrobenzo[10]annulene-6,6,11,11-tetracarboxylate 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 tetramethyl (8E)-8-(4-chlorophenyl)-5,7,10,12-tetrahydrobenzo[10]annulene-6,6,11,11-tetracarboxylate?
The IUPAC name of tetramethyl (8E)-8-(4-chlorophenyl)-5,7,10,12-tetrahydrobenzo[10]annulene-6,6,11,11-tetracarboxylate (CID 101479721) is tetramethyl (8E)-8-(4-chlorophenyl)-5,7,10,12-tetrahydrobenzo[10]annulene-6,6,11,11-tetracarboxylate.
What is the SMILES notation for tetramethyl (8E)-8-(4-chlorophenyl)-5,7,10,12-tetrahydrobenzo[10]annulene-6,6,11,11-tetracarboxylate?
The canonical SMILES for tetramethyl (8E)-8-(4-chlorophenyl)-5,7,10,12-tetrahydrobenzo[10]annulene-6,6,11,11-tetracarboxylate is COC(=O)C1(C(=O)OC)C/C=C(/c2ccc(Cl)cc2)CC(C(=O)OC)(C(=O)OC)Cc2ccccc2C1.
What is the InChIKey of tetramethyl (8E)-8-(4-chlorophenyl)-5,7,10,12-tetrahydrobenzo[10]annulene-6,6,11,11-tetracarboxylate?
The InChIKey is UTWLIYGHHOEJQJ-FYJGNVAPSA-N. The full InChI is InChI=1S/C28H29ClO8/c1-34-23(30)27(24(31)35-2)14-13-21(18-9-11-22(29)12-10-18)17-28(25(32)36-3,26(33)37-4)16-20-8-6-5-7-19(20)15-27/h5-13H,14-17H2,1-4H3/b21-13+.
What are the key properties of tetramethyl (8E)-8-(4-chlorophenyl)-5,7,10,12-tetrahydrobenzo[10]annulene-6,6,11,11-tetracarboxylate?
tetramethyl (8E)-8-(4-chlorophenyl)-5,7,10,12-tetrahydrobenzo[10]annulene-6,6,11,11-tetracarboxylate has a molecular weight of 528.99 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (8E)-8-(4-chlorophenyl)-5,7,10,12-tetrahydrobenzo[10]annulene-6,6,11,11-tetracarboxylate is sourced from PubChem (CID 101479721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).