ethyl 4-[2,3,4,5-tetrakis(4-ethoxycarbonylphenyl)cyclopenta-2,4-dien-1-yl]benzoate

C50H46O10 — CID 101074978

IUPACethyl 4-[2,3,4,5-tetrakis(4-ethoxycarbonylphenyl)cyclopenta-2,4-dien-1-yl]benzoate
SMILESCCOC(=O)c1ccc(C2=C(c3ccc(C(=O)OCC)cc3)C(c3ccc(C(=O)OCC)cc3)C(c3ccc(C(=O)OCC)cc3)=C2c2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C50H46O10/c1-6-56-46(51)36-21-11-31(12-22-36)41-42(32-13-23-37(24-14-32)47(52)57-7-2)44(34-17-27-39(28-18-34)49(54)59-9-4)45(35-19-29-40(30-20-35)50(55)60-10-5)43(41)33-15-25-38(26-16-33)48(53)58-8-3/h11-30,41H,6-10H2,1-5H3
InChIKeyITJRNBDSYFFEKT-UHFFFAOYSA-N
MW806.91 g/mol
LogP9.89
Rot. Bonds15

About ethyl 4-[2,3,4,5-tetrakis(4-ethoxycarbonylphenyl)cyclopenta-2,4-dien-1-yl]benzoate

ethyl 4-[2,3,4,5-tetrakis(4-ethoxycarbonylphenyl)cyclopenta-2,4-dien-1-yl]benzoate (PubChem CID 101074978) has the molecular formula C50H46O10 and a molecular weight of 806.91 g/mol. Its IUPAC name is ethyl 4-[2,3,4,5-tetrakis(4-ethoxycarbonylphenyl)cyclopenta-2,4-dien-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2,3,4,5-tetrakis(4-ethoxycarbonylphenyl)cyclopenta-2,4-dien-1-yl]benzoate
PubChem CID101074978
Molecular FormulaC50H46O10
Molecular Weight806.91 g/mol
Exact Mass806.31
IUPAC Nameethyl 4-[2,3,4,5-tetrakis(4-ethoxycarbonylphenyl)cyclopenta-2,4-dien-1-yl]benzoate
SMILESCCOC(=O)c1ccc(C2=C(c3ccc(C(=O)OCC)cc3)C(c3ccc(C(=O)OCC)cc3)C(c3ccc(C(=O)OCC)cc3)=C2c2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C50H46O10/c1-6-56-46(51)36-21-11-31(12-22-36)41-42(32-13-23-37(24-14-32)47(52)57-7-2)44(34-17-27-39(28-18-34)49(54)59-9-4)45(35-19-29-40(30-20-35)50(55)60-10-5)43(41)33-15-25-38(26-16-33)48(53)58-8-3/h11-30,41H,6-10H2,1-5H3
InChIKeyITJRNBDSYFFEKT-UHFFFAOYSA-N
XLogP9.89
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.91
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

Di-(2-ethylhexyl) terephthalate
CID 22932
Pentaerythrityl Tetrabenzoate
CID 20167
Dimethyl 4,4'-biphenyldicarboxylate
CID 13099
Dioctyl terephthalate
CID 62546
1,4-Bis(benzoyloxymethyl)cyclohexane
CID 118244
Ethyl (1,1'-biphenyl)-4-carboxylate
CID 238201
Diethyl 4,4'-biphenyldicarboxylate
CID 261553
Pharacine
CID 10455912
Tetraphenylphthalic anhydride
CID 78478
4,4'-Dimethylenebis(methyl benzoate)
CID 590963
1,2-Benzenedicarboxylic acid, 1,2-bis[[tetradecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenyl]methyl] ester
CID 118320
Diisobutyl 3,9-perylenedicarboxylate
CID 75973

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,3,4,5-tetrakis(4-ethoxycarbonylphenyl)cyclopenta-2,4-dien-1-yl]benzoate?
The IUPAC name of ethyl 4-[2,3,4,5-tetrakis(4-ethoxycarbonylphenyl)cyclopenta-2,4-dien-1-yl]benzoate (CID 101074978) is ethyl 4-[2,3,4,5-tetrakis(4-ethoxycarbonylphenyl)cyclopenta-2,4-dien-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[2,3,4,5-tetrakis(4-ethoxycarbonylphenyl)cyclopenta-2,4-dien-1-yl]benzoate?
The canonical SMILES for ethyl 4-[2,3,4,5-tetrakis(4-ethoxycarbonylphenyl)cyclopenta-2,4-dien-1-yl]benzoate is CCOC(=O)c1ccc(C2=C(c3ccc(C(=O)OCC)cc3)C(c3ccc(C(=O)OCC)cc3)C(c3ccc(C(=O)OCC)cc3)=C2c2ccc(C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 4-[2,3,4,5-tetrakis(4-ethoxycarbonylphenyl)cyclopenta-2,4-dien-1-yl]benzoate?
The InChIKey is ITJRNBDSYFFEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46O10/c1-6-56-46(51)36-21-11-31(12-22-36)41-42(32-13-23-37(24-14-32)47(52)57-7-2)44(34-17-27-39(28-18-34)49(54)59-9-4)45(35-19-29-40(30-20-35)50(55)60-10-5)43(41)33-15-25-38(26-16-33)48(53)58-8-3/h11-30,41H,6-10H2,1-5H3.
What are the key properties of ethyl 4-[2,3,4,5-tetrakis(4-ethoxycarbonylphenyl)cyclopenta-2,4-dien-1-yl]benzoate?
ethyl 4-[2,3,4,5-tetrakis(4-ethoxycarbonylphenyl)cyclopenta-2,4-dien-1-yl]benzoate has a molecular weight of 806.91 g/mol, XLogP of 9.89, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,3,4,5-tetrakis(4-ethoxycarbonylphenyl)cyclopenta-2,4-dien-1-yl]benzoate is sourced from PubChem (CID 101074978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).