4,5-dimethoxy-2-(4-phenylbut-3-en-2-ylidene)cyclopent-4-ene-1,3-dione

C17H16O4 — CID 162898680

IUPAC4,5-dimethoxy-2-(4-phenylbut-3-en-2-ylidene)cyclopent-4-ene-1,3-dione
SMILESCOC1=C(OC)C(=O)C(=C(C)C=Cc2ccccc2)C1=O
InChIInChI=1S/C17H16O4/c1-11(9-10-12-7-5-4-6-8-12)13-14(18)16(20-2)17(21-3)15(13)19/h4-10H,1-3H3
InChIKeyLBYITJAXQWRQCM-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.67
Rot. Bonds4

About 4,5-dimethoxy-2-(4-phenylbut-3-en-2-ylidene)cyclopent-4-ene-1,3-dione

4,5-dimethoxy-2-(4-phenylbut-3-en-2-ylidene)cyclopent-4-ene-1,3-dione (PubChem CID 162898680) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 4,5-dimethoxy-2-(4-phenylbut-3-en-2-ylidene)cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name4,5-dimethoxy-2-(4-phenylbut-3-en-2-ylidene)cyclopent-4-ene-1,3-dione
PubChem CID162898680
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name4,5-dimethoxy-2-(4-phenylbut-3-en-2-ylidene)cyclopent-4-ene-1,3-dione
SMILESCOC1=C(OC)C(=O)C(=C(C)C=Cc2ccccc2)C1=O
InChIInChI=1S/C17H16O4/c1-11(9-10-12-7-5-4-6-8-12)13-14(18)16(20-2)17(21-3)15(13)19/h4-10H,1-3H3
InChIKeyLBYITJAXQWRQCM-UHFFFAOYSA-N
XLogP2.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-(4-phenylbut-3-en-2-ylidene)cyclopent-4-ene-1,3-dione?
The IUPAC name of 4,5-dimethoxy-2-(4-phenylbut-3-en-2-ylidene)cyclopent-4-ene-1,3-dione (CID 162898680) is 4,5-dimethoxy-2-(4-phenylbut-3-en-2-ylidene)cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 4,5-dimethoxy-2-(4-phenylbut-3-en-2-ylidene)cyclopent-4-ene-1,3-dione?
The canonical SMILES for 4,5-dimethoxy-2-(4-phenylbut-3-en-2-ylidene)cyclopent-4-ene-1,3-dione is COC1=C(OC)C(=O)C(=C(C)C=Cc2ccccc2)C1=O.
What is the InChIKey of 4,5-dimethoxy-2-(4-phenylbut-3-en-2-ylidene)cyclopent-4-ene-1,3-dione?
The InChIKey is LBYITJAXQWRQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-11(9-10-12-7-5-4-6-8-12)13-14(18)16(20-2)17(21-3)15(13)19/h4-10H,1-3H3.
What are the key properties of 4,5-dimethoxy-2-(4-phenylbut-3-en-2-ylidene)cyclopent-4-ene-1,3-dione?
4,5-dimethoxy-2-(4-phenylbut-3-en-2-ylidene)cyclopent-4-ene-1,3-dione has a molecular weight of 284.31 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-(4-phenylbut-3-en-2-ylidene)cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 162898680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).