diethyl 7-chloro-5-(4-ethoxyphenyl)-4-[2-(4-ethoxyphenyl)ethynyl]-1,3-dihydroindene-2,2-dicarboxylate

C33H33ClO6 — CID 102129525

IUPACdiethyl 7-chloro-5-(4-ethoxyphenyl)-4-[2-(4-ethoxyphenyl)ethynyl]-1,3-dihydroindene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2c(Cl)cc(-c3ccc(OCC)cc3)c(C#Cc3ccc(OCC)cc3)c2C1
InChIInChI=1S/C33H33ClO6/c1-5-37-24-14-9-22(10-15-24)11-18-26-27(23-12-16-25(17-13-23)38-6-2)19-30(34)29-21-33(20-28(26)29,31(35)39-7-3)32(36)40-8-4/h9-10,12-17,19H,5-8,20-21H2,1-4H3
InChIKeyRHFVJXCZQGMHHK-UHFFFAOYSA-N
MW561.07 g/mol
LogP6.42
Rot. Bonds9

About diethyl 7-chloro-5-(4-ethoxyphenyl)-4-[2-(4-ethoxyphenyl)ethynyl]-1,3-dihydroindene-2,2-dicarboxylate

diethyl 7-chloro-5-(4-ethoxyphenyl)-4-[2-(4-ethoxyphenyl)ethynyl]-1,3-dihydroindene-2,2-dicarboxylate (PubChem CID 102129525) has the molecular formula C33H33ClO6 and a molecular weight of 561.07 g/mol. Its IUPAC name is diethyl 7-chloro-5-(4-ethoxyphenyl)-4-[2-(4-ethoxyphenyl)ethynyl]-1,3-dihydroindene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 7-chloro-5-(4-ethoxyphenyl)-4-[2-(4-ethoxyphenyl)ethynyl]-1,3-dihydroindene-2,2-dicarboxylate
PubChem CID102129525
Molecular FormulaC33H33ClO6
Molecular Weight561.07 g/mol
Exact Mass560.20
IUPAC Namediethyl 7-chloro-5-(4-ethoxyphenyl)-4-[2-(4-ethoxyphenyl)ethynyl]-1,3-dihydroindene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2c(Cl)cc(-c3ccc(OCC)cc3)c(C#Cc3ccc(OCC)cc3)c2C1
InChIInChI=1S/C33H33ClO6/c1-5-37-24-14-9-22(10-15-24)11-18-26-27(23-12-16-25(17-13-23)38-6-2)19-30(34)29-21-33(20-28(26)29,31(35)39-7-3)32(36)40-8-4/h9-10,12-17,19H,5-8,20-21H2,1-4H3
InChIKeyRHFVJXCZQGMHHK-UHFFFAOYSA-N
XLogP6.42
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.07
LogP ≤ 56.42
H-Bond Donors ≤ 50
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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Related Compounds

diethyl 5-cyano-6-(4-methoxyphenyl)-1,3-dihydroindene-2,2-dicarboxylate
CID 177487752
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CID 177485996
4-(4-ethoxyphenyl)benzamide
CID 163572533
1-chloro-4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorobenzene
CID 67858430
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CID 56957352
hexaethyl tetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,3,11,11,19,19-hexacarboxylate
CID 15782308
2-chloro-4-(4-ethoxyphenyl)aniline
CID 107607643
4-amino-3-(4-ethoxyphenyl)benzoic acid
CID 82299861
4-chloro-2-(4-ethoxyphenyl)benzoic acid
CID 107989630
ethyl 1-(4-ethoxyphenyl)cyclobutane-1-carboxylate
CID 71404430
(4-amino-3,5-dichlorophenyl)-(4-ethoxyphenyl)methanone
CID 116609755
diethyl 3,5-dihydro-1H-cyclopropa[f]indene-4,4-dicarboxylate
CID 15641549

Frequently Asked Questions

What is the IUPAC name of diethyl 7-chloro-5-(4-ethoxyphenyl)-4-[2-(4-ethoxyphenyl)ethynyl]-1,3-dihydroindene-2,2-dicarboxylate?
The IUPAC name of diethyl 7-chloro-5-(4-ethoxyphenyl)-4-[2-(4-ethoxyphenyl)ethynyl]-1,3-dihydroindene-2,2-dicarboxylate (CID 102129525) is diethyl 7-chloro-5-(4-ethoxyphenyl)-4-[2-(4-ethoxyphenyl)ethynyl]-1,3-dihydroindene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 7-chloro-5-(4-ethoxyphenyl)-4-[2-(4-ethoxyphenyl)ethynyl]-1,3-dihydroindene-2,2-dicarboxylate?
The canonical SMILES for diethyl 7-chloro-5-(4-ethoxyphenyl)-4-[2-(4-ethoxyphenyl)ethynyl]-1,3-dihydroindene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Cc2c(Cl)cc(-c3ccc(OCC)cc3)c(C#Cc3ccc(OCC)cc3)c2C1.
What is the InChIKey of diethyl 7-chloro-5-(4-ethoxyphenyl)-4-[2-(4-ethoxyphenyl)ethynyl]-1,3-dihydroindene-2,2-dicarboxylate?
The InChIKey is RHFVJXCZQGMHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClO6/c1-5-37-24-14-9-22(10-15-24)11-18-26-27(23-12-16-25(17-13-23)38-6-2)19-30(34)29-21-33(20-28(26)29,31(35)39-7-3)32(36)40-8-4/h9-10,12-17,19H,5-8,20-21H2,1-4H3.
What are the key properties of diethyl 7-chloro-5-(4-ethoxyphenyl)-4-[2-(4-ethoxyphenyl)ethynyl]-1,3-dihydroindene-2,2-dicarboxylate?
diethyl 7-chloro-5-(4-ethoxyphenyl)-4-[2-(4-ethoxyphenyl)ethynyl]-1,3-dihydroindene-2,2-dicarboxylate has a molecular weight of 561.07 g/mol, XLogP of 6.42, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 7-chloro-5-(4-ethoxyphenyl)-4-[2-(4-ethoxyphenyl)ethynyl]-1,3-dihydroindene-2,2-dicarboxylate is sourced from PubChem (CID 102129525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).