3-[(4-phenylpiperazin-1-yl)methylidene]chromene-2,4-dione

C20H18N2O3 — CID 4165268

IUPAC3-[(4-phenylpiperazin-1-yl)methylidene]chromene-2,4-dione
SMILESO=C1Oc2ccccc2C(=O)C1=CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H18N2O3/c23-19-16-8-4-5-9-18(16)25-20(24)17(19)14-21-10-12-22(13-11-21)15-6-2-1-3-7-15/h1-9,14H,10-13H2
InChIKeyUPWRWFNGPWEQHY-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.49
Rot. Bonds2

About 3-[(4-phenylpiperazin-1-yl)methylidene]chromene-2,4-dione

3-[(4-phenylpiperazin-1-yl)methylidene]chromene-2,4-dione (PubChem CID 4165268) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 3-[(4-phenylpiperazin-1-yl)methylidene]chromene-2,4-dione.

Molecular Properties

Compound Name3-[(4-phenylpiperazin-1-yl)methylidene]chromene-2,4-dione
PubChem CID4165268
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name3-[(4-phenylpiperazin-1-yl)methylidene]chromene-2,4-dione
SMILESO=C1Oc2ccccc2C(=O)C1=CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H18N2O3/c23-19-16-8-4-5-9-18(16)25-20(24)17(19)14-21-10-12-22(13-11-21)15-6-2-1-3-7-15/h1-9,14H,10-13H2
InChIKeyUPWRWFNGPWEQHY-UHFFFAOYSA-N
XLogP2.49
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-phenylpiperazin-1-yl)methylidene]chromene-2,4-dione?
The IUPAC name of 3-[(4-phenylpiperazin-1-yl)methylidene]chromene-2,4-dione (CID 4165268) is 3-[(4-phenylpiperazin-1-yl)methylidene]chromene-2,4-dione.
What is the SMILES notation for 3-[(4-phenylpiperazin-1-yl)methylidene]chromene-2,4-dione?
The canonical SMILES for 3-[(4-phenylpiperazin-1-yl)methylidene]chromene-2,4-dione is O=C1Oc2ccccc2C(=O)C1=CN1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-[(4-phenylpiperazin-1-yl)methylidene]chromene-2,4-dione?
The InChIKey is UPWRWFNGPWEQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c23-19-16-8-4-5-9-18(16)25-20(24)17(19)14-21-10-12-22(13-11-21)15-6-2-1-3-7-15/h1-9,14H,10-13H2.
What are the key properties of 3-[(4-phenylpiperazin-1-yl)methylidene]chromene-2,4-dione?
3-[(4-phenylpiperazin-1-yl)methylidene]chromene-2,4-dione has a molecular weight of 334.38 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-phenylpiperazin-1-yl)methylidene]chromene-2,4-dione is sourced from PubChem (CID 4165268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).