5-(3-methylbut-2-enyl)-2-phenylchromene-3,4-dione

C20H18O3 — CID 66849906

IUPAC5-(3-methylbut-2-enyl)-2-phenylchromene-3,4-dione
SMILESCC(C)=CCc1cccc2c1C(=O)C(=O)C(c1ccccc1)O2
InChIInChI=1S/C20H18O3/c1-13(2)11-12-14-9-6-10-16-17(14)18(21)19(22)20(23-16)15-7-4-3-5-8-15/h3-11,20H,12H2,1-2H3
InChIKeyAXANBKNIOBFBQN-UHFFFAOYSA-N
MW306.36 g/mol
LogP4.08
Rot. Bonds3

About 5-(3-methylbut-2-enyl)-2-phenylchromene-3,4-dione

5-(3-methylbut-2-enyl)-2-phenylchromene-3,4-dione (PubChem CID 66849906) has the molecular formula C20H18O3 and a molecular weight of 306.36 g/mol. Its IUPAC name is 5-(3-methylbut-2-enyl)-2-phenylchromene-3,4-dione.

Molecular Properties

Compound Name5-(3-methylbut-2-enyl)-2-phenylchromene-3,4-dione
PubChem CID66849906
Molecular FormulaC20H18O3
Molecular Weight306.36 g/mol
Exact Mass306.13
IUPAC Name5-(3-methylbut-2-enyl)-2-phenylchromene-3,4-dione
SMILESCC(C)=CCc1cccc2c1C(=O)C(=O)C(c1ccccc1)O2
InChIInChI=1S/C20H18O3/c1-13(2)11-12-14-9-6-10-16-17(14)18(21)19(22)20(23-16)15-7-4-3-5-8-15/h3-11,20H,12H2,1-2H3
InChIKeyAXANBKNIOBFBQN-UHFFFAOYSA-N
XLogP4.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbut-2-enyl)-2-phenylchromene-3,4-dione?
The IUPAC name of 5-(3-methylbut-2-enyl)-2-phenylchromene-3,4-dione (CID 66849906) is 5-(3-methylbut-2-enyl)-2-phenylchromene-3,4-dione.
What is the SMILES notation for 5-(3-methylbut-2-enyl)-2-phenylchromene-3,4-dione?
The canonical SMILES for 5-(3-methylbut-2-enyl)-2-phenylchromene-3,4-dione is CC(C)=CCc1cccc2c1C(=O)C(=O)C(c1ccccc1)O2.
What is the InChIKey of 5-(3-methylbut-2-enyl)-2-phenylchromene-3,4-dione?
The InChIKey is AXANBKNIOBFBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O3/c1-13(2)11-12-14-9-6-10-16-17(14)18(21)19(22)20(23-16)15-7-4-3-5-8-15/h3-11,20H,12H2,1-2H3.
What are the key properties of 5-(3-methylbut-2-enyl)-2-phenylchromene-3,4-dione?
5-(3-methylbut-2-enyl)-2-phenylchromene-3,4-dione has a molecular weight of 306.36 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbut-2-enyl)-2-phenylchromene-3,4-dione is sourced from PubChem (CID 66849906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).