dipropan-2-yl 6-acetyl-5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethynyl]-7-hydroxy-1,3-dihydroindene-2,2-dicarboxylate

C33H30Cl2O6 — CID 138971415

IUPACdipropan-2-yl 6-acetyl-5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethynyl]-7-hydroxy-1,3-dihydroindene-2,2-dicarboxylate
SMILESCC(=O)c1c(O)c2c(c(C#Cc3ccc(Cl)cc3)c1-c1ccc(Cl)cc1)CC(C(=O)OC(C)C)(C(=O)OC(C)C)C2
InChIInChI=1S/C33H30Cl2O6/c1-18(2)40-31(38)33(32(39)41-19(3)4)16-26-25(15-8-21-6-11-23(34)12-7-21)29(22-9-13-24(35)14-10-22)28(20(5)36)30(37)27(26)17-33/h6-7,9-14,18-19,37H,16-17H2,1-5H3
InChIKeyIPKDXTNYIZBBPQ-UHFFFAOYSA-N
MW593.50 g/mol
LogP6.96
Rot. Bonds6

About dipropan-2-yl 6-acetyl-5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethynyl]-7-hydroxy-1,3-dihydroindene-2,2-dicarboxylate

dipropan-2-yl 6-acetyl-5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethynyl]-7-hydroxy-1,3-dihydroindene-2,2-dicarboxylate (PubChem CID 138971415) has the molecular formula C33H30Cl2O6 and a molecular weight of 593.50 g/mol. Its IUPAC name is dipropan-2-yl 6-acetyl-5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethynyl]-7-hydroxy-1,3-dihydroindene-2,2-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 6-acetyl-5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethynyl]-7-hydroxy-1,3-dihydroindene-2,2-dicarboxylate
PubChem CID138971415
Molecular FormulaC33H30Cl2O6
Molecular Weight593.50 g/mol
Exact Mass592.14
IUPAC Namedipropan-2-yl 6-acetyl-5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethynyl]-7-hydroxy-1,3-dihydroindene-2,2-dicarboxylate
SMILESCC(=O)c1c(O)c2c(c(C#Cc3ccc(Cl)cc3)c1-c1ccc(Cl)cc1)CC(C(=O)OC(C)C)(C(=O)OC(C)C)C2
InChIInChI=1S/C33H30Cl2O6/c1-18(2)40-31(38)33(32(39)41-19(3)4)16-26-25(15-8-21-6-11-23(34)12-7-21)29(22-9-13-24(35)14-10-22)28(20(5)36)30(37)27(26)17-33/h6-7,9-14,18-19,37H,16-17H2,1-5H3
InChIKeyIPKDXTNYIZBBPQ-UHFFFAOYSA-N
XLogP6.96
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.50
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 dipropan-2-yl 6-acetyl-5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethynyl]-7-hydroxy-1,3-dihydroindene-2,2-dicarboxylate?
The IUPAC name of dipropan-2-yl 6-acetyl-5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethynyl]-7-hydroxy-1,3-dihydroindene-2,2-dicarboxylate (CID 138971415) is dipropan-2-yl 6-acetyl-5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethynyl]-7-hydroxy-1,3-dihydroindene-2,2-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 6-acetyl-5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethynyl]-7-hydroxy-1,3-dihydroindene-2,2-dicarboxylate?
The canonical SMILES for dipropan-2-yl 6-acetyl-5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethynyl]-7-hydroxy-1,3-dihydroindene-2,2-dicarboxylate is CC(=O)c1c(O)c2c(c(C#Cc3ccc(Cl)cc3)c1-c1ccc(Cl)cc1)CC(C(=O)OC(C)C)(C(=O)OC(C)C)C2.
What is the InChIKey of dipropan-2-yl 6-acetyl-5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethynyl]-7-hydroxy-1,3-dihydroindene-2,2-dicarboxylate?
The InChIKey is IPKDXTNYIZBBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30Cl2O6/c1-18(2)40-31(38)33(32(39)41-19(3)4)16-26-25(15-8-21-6-11-23(34)12-7-21)29(22-9-13-24(35)14-10-22)28(20(5)36)30(37)27(26)17-33/h6-7,9-14,18-19,37H,16-17H2,1-5H3.
What are the key properties of dipropan-2-yl 6-acetyl-5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethynyl]-7-hydroxy-1,3-dihydroindene-2,2-dicarboxylate?
dipropan-2-yl 6-acetyl-5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethynyl]-7-hydroxy-1,3-dihydroindene-2,2-dicarboxylate has a molecular weight of 593.50 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 6-acetyl-5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethynyl]-7-hydroxy-1,3-dihydroindene-2,2-dicarboxylate is sourced from PubChem (CID 138971415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).