ethyl 4,5-bis(2,4-dimethylphenyl)-3-oxo-2-phenylcyclopenta-1,4-diene-1-carboxylate

C30H28O3 — CID 102235999

IUPACethyl 4,5-bis(2,4-dimethylphenyl)-3-oxo-2-phenylcyclopenta-1,4-diene-1-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)C(=O)C(c2ccc(C)cc2C)=C1c1ccc(C)cc1C
InChIInChI=1S/C30H28O3/c1-6-33-30(32)28-25(22-10-8-7-9-11-22)29(31)27(24-15-13-19(3)17-21(24)5)26(28)23-14-12-18(2)16-20(23)4/h7-17H,6H2,1-5H3
InChIKeyUMTSCTLDOPPFQQ-UHFFFAOYSA-N
MW436.55 g/mol
LogP6.43
Rot. Bonds5

About ethyl 4,5-bis(2,4-dimethylphenyl)-3-oxo-2-phenylcyclopenta-1,4-diene-1-carboxylate

ethyl 4,5-bis(2,4-dimethylphenyl)-3-oxo-2-phenylcyclopenta-1,4-diene-1-carboxylate (PubChem CID 102235999) has the molecular formula C30H28O3 and a molecular weight of 436.55 g/mol. Its IUPAC name is ethyl 4,5-bis(2,4-dimethylphenyl)-3-oxo-2-phenylcyclopenta-1,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-bis(2,4-dimethylphenyl)-3-oxo-2-phenylcyclopenta-1,4-diene-1-carboxylate
PubChem CID102235999
Molecular FormulaC30H28O3
Molecular Weight436.55 g/mol
Exact Mass436.20
IUPAC Nameethyl 4,5-bis(2,4-dimethylphenyl)-3-oxo-2-phenylcyclopenta-1,4-diene-1-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)C(=O)C(c2ccc(C)cc2C)=C1c1ccc(C)cc1C
InChIInChI=1S/C30H28O3/c1-6-33-30(32)28-25(22-10-8-7-9-11-22)29(31)27(24-15-13-19(3)17-21(24)5)26(28)23-14-12-18(2)16-20(23)4/h7-17H,6H2,1-5H3
InChIKeyUMTSCTLDOPPFQQ-UHFFFAOYSA-N
XLogP6.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-methyl-3-oxo-1-phenylindene-2-carboxylate;phenyl selenohypochlorite
CID 87708805
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CID 102411940
ethyl 3-oxo-1-phenyl-5-[4-(N-phenylanilino)phenyl]indene-2-carboxylate
CID 139201220
ethyl 1-methylidene-3-phenylindene-2-carboxylate
CID 25050658
ethyl 2-(3-methylbenzoyl)-3-phenylprop-2-enoate;ethyl 5-methyl-3-oxo-1-phenylindene-2-carboxylate
CID 69119436
ethyl 3-oxo-1-phenyl-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]indene-2-carboxylate
CID 139204494
ethyl 2-(4-methylphenyl)-4,5-dioxofuran-3-carboxylate
CID 116851673
ethyl 1-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate
CID 132534436
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-phenylbenzoate
CID 7229156
diethyl 3,6-dioxo-2,5-diphenoxycyclohexa-1,4-diene-1,4-dicarboxylate
CID 139043399
ethyl 1-hydroxy-3-oxoindene-2-carboxylate
CID 54678237
ethyl 1-hydroxy-6-methyl-4-phenylnaphthalene-2-carboxylate
CID 152738087

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-bis(2,4-dimethylphenyl)-3-oxo-2-phenylcyclopenta-1,4-diene-1-carboxylate?
The IUPAC name of ethyl 4,5-bis(2,4-dimethylphenyl)-3-oxo-2-phenylcyclopenta-1,4-diene-1-carboxylate (CID 102235999) is ethyl 4,5-bis(2,4-dimethylphenyl)-3-oxo-2-phenylcyclopenta-1,4-diene-1-carboxylate.
What is the SMILES notation for ethyl 4,5-bis(2,4-dimethylphenyl)-3-oxo-2-phenylcyclopenta-1,4-diene-1-carboxylate?
The canonical SMILES for ethyl 4,5-bis(2,4-dimethylphenyl)-3-oxo-2-phenylcyclopenta-1,4-diene-1-carboxylate is CCOC(=O)C1=C(c2ccccc2)C(=O)C(c2ccc(C)cc2C)=C1c1ccc(C)cc1C.
What is the InChIKey of ethyl 4,5-bis(2,4-dimethylphenyl)-3-oxo-2-phenylcyclopenta-1,4-diene-1-carboxylate?
The InChIKey is UMTSCTLDOPPFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O3/c1-6-33-30(32)28-25(22-10-8-7-9-11-22)29(31)27(24-15-13-19(3)17-21(24)5)26(28)23-14-12-18(2)16-20(23)4/h7-17H,6H2,1-5H3.
What are the key properties of ethyl 4,5-bis(2,4-dimethylphenyl)-3-oxo-2-phenylcyclopenta-1,4-diene-1-carboxylate?
ethyl 4,5-bis(2,4-dimethylphenyl)-3-oxo-2-phenylcyclopenta-1,4-diene-1-carboxylate has a molecular weight of 436.55 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-bis(2,4-dimethylphenyl)-3-oxo-2-phenylcyclopenta-1,4-diene-1-carboxylate is sourced from PubChem (CID 102235999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).