ethyl 2-[3-[4-[3-(1-ethoxy-3-ethylperoxy-1-oxopropan-2-ylidene)-6-oxo-5-phenylcyclohexa-1,4-dien-1-yl]phenyl]-4-oxo-5-phenylcyclohexa-2,5-dien-1-ylidene]-3-ethylperoxypropanoate

C44H42O10 — CID 54357092

IUPACethyl 2-[3-[4-[3-(1-ethoxy-3-ethylperoxy-1-oxopropan-2-ylidene)-6-oxo-5-phenylcyclohexa-1,4-dien-1-yl]phenyl]-4-oxo-5-phenylcyclohexa-2,5-dien-1-ylidene]-3-ethylperoxypropanoate
SMILESCCOOCC(C(=O)OCC)=C1C=C(c2ccccc2)C(=O)C(c2ccc(C3=CC(=C(COOCC)C(=O)OCC)C=C(c4ccccc4)C3=O)cc2)=C1
InChIInChI=1S/C44H42O10/c1-5-49-43(47)39(27-53-51-7-3)33-23-35(29-15-11-9-12-16-29)41(45)37(25-33)31-19-21-32(22-20-31)38-26-34(40(28-54-52-8-4)44(48)50-6-2)24-36(42(38)46)30-17-13-10-14-18-30/h9-26H,5-8,27-28H2,1-4H3
InChIKeyUJVUAPMNAITUCR-UHFFFAOYSA-N
MW730.81 g/mol
LogP7.44
Rot. Bonds16

About ethyl 2-[3-[4-[3-(1-ethoxy-3-ethylperoxy-1-oxopropan-2-ylidene)-6-oxo-5-phenylcyclohexa-1,4-dien-1-yl]phenyl]-4-oxo-5-phenylcyclohexa-2,5-dien-1-ylidene]-3-ethylperoxypropanoate

ethyl 2-[3-[4-[3-(1-ethoxy-3-ethylperoxy-1-oxopropan-2-ylidene)-6-oxo-5-phenylcyclohexa-1,4-dien-1-yl]phenyl]-4-oxo-5-phenylcyclohexa-2,5-dien-1-ylidene]-3-ethylperoxypropanoate (PubChem CID 54357092) has the molecular formula C44H42O10 and a molecular weight of 730.81 g/mol. Its IUPAC name is ethyl 2-[3-[4-[3-(1-ethoxy-3-ethylperoxy-1-oxopropan-2-ylidene)-6-oxo-5-phenylcyclohexa-1,4-dien-1-yl]phenyl]-4-oxo-5-phenylcyclohexa-2,5-dien-1-ylidene]-3-ethylperoxypropanoate.

Molecular Properties

Compound Nameethyl 2-[3-[4-[3-(1-ethoxy-3-ethylperoxy-1-oxopropan-2-ylidene)-6-oxo-5-phenylcyclohexa-1,4-dien-1-yl]phenyl]-4-oxo-5-phenylcyclohexa-2,5-dien-1-ylidene]-3-ethylperoxypropanoate
PubChem CID54357092
Molecular FormulaC44H42O10
Molecular Weight730.81 g/mol
Exact Mass730.28
IUPAC Nameethyl 2-[3-[4-[3-(1-ethoxy-3-ethylperoxy-1-oxopropan-2-ylidene)-6-oxo-5-phenylcyclohexa-1,4-dien-1-yl]phenyl]-4-oxo-5-phenylcyclohexa-2,5-dien-1-ylidene]-3-ethylperoxypropanoate
SMILESCCOOCC(C(=O)OCC)=C1C=C(c2ccccc2)C(=O)C(c2ccc(C3=CC(=C(COOCC)C(=O)OCC)C=C(c4ccccc4)C3=O)cc2)=C1
InChIInChI=1S/C44H42O10/c1-5-49-43(47)39(27-53-51-7-3)33-23-35(29-15-11-9-12-16-29)41(45)37(25-33)31-19-21-32(22-20-31)38-26-34(40(28-54-52-8-4)44(48)50-6-2)24-36(42(38)46)30-17-13-10-14-18-30/h9-26H,5-8,27-28H2,1-4H3
InChIKeyUJVUAPMNAITUCR-UHFFFAOYSA-N
XLogP7.44
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.81
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze ethyl 2-[3-[4-[3-(1-ethoxy-3-ethylperoxy-1-oxopropan-2-ylidene)-6-oxo-5-phenylcyclohexa-1,4-dien-1-yl]phenyl]-4-oxo-5-phenylcyclohexa-2,5-dien-1-ylidene]-3-ethylperoxypropanoate with MolForge

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Related Compounds

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ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate
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ethyl acetate;1-methyl-4-phenylbenzene
CID 54016895

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-[3-(1-ethoxy-3-ethylperoxy-1-oxopropan-2-ylidene)-6-oxo-5-phenylcyclohexa-1,4-dien-1-yl]phenyl]-4-oxo-5-phenylcyclohexa-2,5-dien-1-ylidene]-3-ethylperoxypropanoate?
The IUPAC name of ethyl 2-[3-[4-[3-(1-ethoxy-3-ethylperoxy-1-oxopropan-2-ylidene)-6-oxo-5-phenylcyclohexa-1,4-dien-1-yl]phenyl]-4-oxo-5-phenylcyclohexa-2,5-dien-1-ylidene]-3-ethylperoxypropanoate (CID 54357092) is ethyl 2-[3-[4-[3-(1-ethoxy-3-ethylperoxy-1-oxopropan-2-ylidene)-6-oxo-5-phenylcyclohexa-1,4-dien-1-yl]phenyl]-4-oxo-5-phenylcyclohexa-2,5-dien-1-ylidene]-3-ethylperoxypropanoate.
What is the SMILES notation for ethyl 2-[3-[4-[3-(1-ethoxy-3-ethylperoxy-1-oxopropan-2-ylidene)-6-oxo-5-phenylcyclohexa-1,4-dien-1-yl]phenyl]-4-oxo-5-phenylcyclohexa-2,5-dien-1-ylidene]-3-ethylperoxypropanoate?
The canonical SMILES for ethyl 2-[3-[4-[3-(1-ethoxy-3-ethylperoxy-1-oxopropan-2-ylidene)-6-oxo-5-phenylcyclohexa-1,4-dien-1-yl]phenyl]-4-oxo-5-phenylcyclohexa-2,5-dien-1-ylidene]-3-ethylperoxypropanoate is CCOOCC(C(=O)OCC)=C1C=C(c2ccccc2)C(=O)C(c2ccc(C3=CC(=C(COOCC)C(=O)OCC)C=C(c4ccccc4)C3=O)cc2)=C1.
What is the InChIKey of ethyl 2-[3-[4-[3-(1-ethoxy-3-ethylperoxy-1-oxopropan-2-ylidene)-6-oxo-5-phenylcyclohexa-1,4-dien-1-yl]phenyl]-4-oxo-5-phenylcyclohexa-2,5-dien-1-ylidene]-3-ethylperoxypropanoate?
The InChIKey is UJVUAPMNAITUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42O10/c1-5-49-43(47)39(27-53-51-7-3)33-23-35(29-15-11-9-12-16-29)41(45)37(25-33)31-19-21-32(22-20-31)38-26-34(40(28-54-52-8-4)44(48)50-6-2)24-36(42(38)46)30-17-13-10-14-18-30/h9-26H,5-8,27-28H2,1-4H3.
What are the key properties of ethyl 2-[3-[4-[3-(1-ethoxy-3-ethylperoxy-1-oxopropan-2-ylidene)-6-oxo-5-phenylcyclohexa-1,4-dien-1-yl]phenyl]-4-oxo-5-phenylcyclohexa-2,5-dien-1-ylidene]-3-ethylperoxypropanoate?
ethyl 2-[3-[4-[3-(1-ethoxy-3-ethylperoxy-1-oxopropan-2-ylidene)-6-oxo-5-phenylcyclohexa-1,4-dien-1-yl]phenyl]-4-oxo-5-phenylcyclohexa-2,5-dien-1-ylidene]-3-ethylperoxypropanoate has a molecular weight of 730.81 g/mol, XLogP of 7.44, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-[3-(1-ethoxy-3-ethylperoxy-1-oxopropan-2-ylidene)-6-oxo-5-phenylcyclohexa-1,4-dien-1-yl]phenyl]-4-oxo-5-phenylcyclohexa-2,5-dien-1-ylidene]-3-ethylperoxypropanoate is sourced from PubChem (CID 54357092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).