dimethyl 5-(4-chlorophenyl)-6-[2-(4-chlorophenyl)ethynyl]-3-methyl-2-phenyl-7,9-dihydro-2H-cyclopenta[h]chromene-8,8-dicarboxylate

C37H28Cl2O5 — CID 177454316

IUPACdimethyl 5-(4-chlorophenyl)-6-[2-(4-chlorophenyl)ethynyl]-3-methyl-2-phenyl-7,9-dihydro-2H-cyclopenta[h]chromene-8,8-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2c(C#Cc3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)c3c(c2C1)OC(c1ccccc1)C(C)=C3
InChIInChI=1S/C37H28Cl2O5/c1-22-19-29-32(24-12-16-27(39)17-13-24)28(18-11-23-9-14-26(38)15-10-23)30-20-37(35(40)42-2,36(41)43-3)21-31(30)34(29)44-33(22)25-7-5-4-6-8-25/h4-10,12-17,19,33H,20-21H2,1-3H3
InChIKeyXLHJIXUBXNNZIW-UHFFFAOYSA-N
MW623.53 g/mol
LogP8.03
Rot. Bonds4

About dimethyl 5-(4-chlorophenyl)-6-[2-(4-chlorophenyl)ethynyl]-3-methyl-2-phenyl-7,9-dihydro-2H-cyclopenta[h]chromene-8,8-dicarboxylate

dimethyl 5-(4-chlorophenyl)-6-[2-(4-chlorophenyl)ethynyl]-3-methyl-2-phenyl-7,9-dihydro-2H-cyclopenta[h]chromene-8,8-dicarboxylate (PubChem CID 177454316) has the molecular formula C37H28Cl2O5 and a molecular weight of 623.53 g/mol. Its IUPAC name is dimethyl 5-(4-chlorophenyl)-6-[2-(4-chlorophenyl)ethynyl]-3-methyl-2-phenyl-7,9-dihydro-2H-cyclopenta[h]chromene-8,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(4-chlorophenyl)-6-[2-(4-chlorophenyl)ethynyl]-3-methyl-2-phenyl-7,9-dihydro-2H-cyclopenta[h]chromene-8,8-dicarboxylate
PubChem CID177454316
Molecular FormulaC37H28Cl2O5
Molecular Weight623.53 g/mol
Exact Mass622.13
IUPAC Namedimethyl 5-(4-chlorophenyl)-6-[2-(4-chlorophenyl)ethynyl]-3-methyl-2-phenyl-7,9-dihydro-2H-cyclopenta[h]chromene-8,8-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2c(C#Cc3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)c3c(c2C1)OC(c1ccccc1)C(C)=C3
InChIInChI=1S/C37H28Cl2O5/c1-22-19-29-32(24-12-16-27(39)17-13-24)28(18-11-23-9-14-26(38)15-10-23)30-20-37(35(40)42-2,36(41)43-3)21-31(30)34(29)44-33(22)25-7-5-4-6-8-25/h4-10,12-17,19,33H,20-21H2,1-3H3
InChIKeyXLHJIXUBXNNZIW-UHFFFAOYSA-N
XLogP8.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.53
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-(4-chlorophenyl)-6-[2-(4-chlorophenyl)ethynyl]-3-methyl-2-phenyl-7,9-dihydro-2H-cyclopenta[h]chromene-8,8-dicarboxylate?
The IUPAC name of dimethyl 5-(4-chlorophenyl)-6-[2-(4-chlorophenyl)ethynyl]-3-methyl-2-phenyl-7,9-dihydro-2H-cyclopenta[h]chromene-8,8-dicarboxylate (CID 177454316) is dimethyl 5-(4-chlorophenyl)-6-[2-(4-chlorophenyl)ethynyl]-3-methyl-2-phenyl-7,9-dihydro-2H-cyclopenta[h]chromene-8,8-dicarboxylate.
What is the SMILES notation for dimethyl 5-(4-chlorophenyl)-6-[2-(4-chlorophenyl)ethynyl]-3-methyl-2-phenyl-7,9-dihydro-2H-cyclopenta[h]chromene-8,8-dicarboxylate?
The canonical SMILES for dimethyl 5-(4-chlorophenyl)-6-[2-(4-chlorophenyl)ethynyl]-3-methyl-2-phenyl-7,9-dihydro-2H-cyclopenta[h]chromene-8,8-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2c(C#Cc3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)c3c(c2C1)OC(c1ccccc1)C(C)=C3.
What is the InChIKey of dimethyl 5-(4-chlorophenyl)-6-[2-(4-chlorophenyl)ethynyl]-3-methyl-2-phenyl-7,9-dihydro-2H-cyclopenta[h]chromene-8,8-dicarboxylate?
The InChIKey is XLHJIXUBXNNZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28Cl2O5/c1-22-19-29-32(24-12-16-27(39)17-13-24)28(18-11-23-9-14-26(38)15-10-23)30-20-37(35(40)42-2,36(41)43-3)21-31(30)34(29)44-33(22)25-7-5-4-6-8-25/h4-10,12-17,19,33H,20-21H2,1-3H3.
What are the key properties of dimethyl 5-(4-chlorophenyl)-6-[2-(4-chlorophenyl)ethynyl]-3-methyl-2-phenyl-7,9-dihydro-2H-cyclopenta[h]chromene-8,8-dicarboxylate?
dimethyl 5-(4-chlorophenyl)-6-[2-(4-chlorophenyl)ethynyl]-3-methyl-2-phenyl-7,9-dihydro-2H-cyclopenta[h]chromene-8,8-dicarboxylate has a molecular weight of 623.53 g/mol, XLogP of 8.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(4-chlorophenyl)-6-[2-(4-chlorophenyl)ethynyl]-3-methyl-2-phenyl-7,9-dihydro-2H-cyclopenta[h]chromene-8,8-dicarboxylate is sourced from PubChem (CID 177454316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).