ethyl 5,5-bis(4-methoxyphenyl)-3-oxopent-4-enoate

C21H22O5 — CID 13200807

IUPACethyl 5,5-bis(4-methoxyphenyl)-3-oxopent-4-enoate
SMILESCCOC(=O)CC(=O)C=C(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C21H22O5/c1-4-26-21(23)14-17(22)13-20(15-5-9-18(24-2)10-6-15)16-7-11-19(25-3)12-8-16/h5-13H,4,14H2,1-3H3
InChIKeyQQLGZWHFCGVVIN-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.66
Rot. Bonds8

About ethyl 5,5-bis(4-methoxyphenyl)-3-oxopent-4-enoate

ethyl 5,5-bis(4-methoxyphenyl)-3-oxopent-4-enoate (PubChem CID 13200807) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is ethyl 5,5-bis(4-methoxyphenyl)-3-oxopent-4-enoate.

Molecular Properties

Compound Nameethyl 5,5-bis(4-methoxyphenyl)-3-oxopent-4-enoate
PubChem CID13200807
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Nameethyl 5,5-bis(4-methoxyphenyl)-3-oxopent-4-enoate
SMILESCCOC(=O)CC(=O)C=C(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C21H22O5/c1-4-26-21(23)14-17(22)13-20(15-5-9-18(24-2)10-6-15)16-7-11-19(25-3)12-8-16/h5-13H,4,14H2,1-3H3
InChIKeyQQLGZWHFCGVVIN-UHFFFAOYSA-N
XLogP3.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-bis(4-methoxyphenyl)-3-oxopent-4-enoate?
The IUPAC name of ethyl 5,5-bis(4-methoxyphenyl)-3-oxopent-4-enoate (CID 13200807) is ethyl 5,5-bis(4-methoxyphenyl)-3-oxopent-4-enoate.
What is the SMILES notation for ethyl 5,5-bis(4-methoxyphenyl)-3-oxopent-4-enoate?
The canonical SMILES for ethyl 5,5-bis(4-methoxyphenyl)-3-oxopent-4-enoate is CCOC(=O)CC(=O)C=C(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of ethyl 5,5-bis(4-methoxyphenyl)-3-oxopent-4-enoate?
The InChIKey is QQLGZWHFCGVVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-4-26-21(23)14-17(22)13-20(15-5-9-18(24-2)10-6-15)16-7-11-19(25-3)12-8-16/h5-13H,4,14H2,1-3H3.
What are the key properties of ethyl 5,5-bis(4-methoxyphenyl)-3-oxopent-4-enoate?
ethyl 5,5-bis(4-methoxyphenyl)-3-oxopent-4-enoate has a molecular weight of 354.40 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-bis(4-methoxyphenyl)-3-oxopent-4-enoate is sourced from PubChem (CID 13200807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).