3-benzylidene-5,7-dibutoxy-4H-chromen-2-one

C24H28O4 — CID 151578027

IUPAC3-benzylidene-5,7-dibutoxy-4H-chromen-2-one
SMILESCCCCOc1cc(OCCCC)c2c(c1)OC(=O)C(=Cc1ccccc1)C2
InChIInChI=1S/C24H28O4/c1-3-5-12-26-20-16-22(27-13-6-4-2)21-15-19(24(25)28-23(21)17-20)14-18-10-8-7-9-11-18/h7-11,14,16-17H,3-6,12-13,15H2,1-2H3
InChIKeyQFWNSEYMSAOOIA-UHFFFAOYSA-N
MW380.48 g/mol
LogP5.59
Rot. Bonds9

About 3-benzylidene-5,7-dibutoxy-4H-chromen-2-one

3-benzylidene-5,7-dibutoxy-4H-chromen-2-one (PubChem CID 151578027) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is 3-benzylidene-5,7-dibutoxy-4H-chromen-2-one.

Molecular Properties

Compound Name3-benzylidene-5,7-dibutoxy-4H-chromen-2-one
PubChem CID151578027
Molecular FormulaC24H28O4
Molecular Weight380.48 g/mol
Exact Mass380.20
IUPAC Name3-benzylidene-5,7-dibutoxy-4H-chromen-2-one
SMILESCCCCOc1cc(OCCCC)c2c(c1)OC(=O)C(=Cc1ccccc1)C2
InChIInChI=1S/C24H28O4/c1-3-5-12-26-20-16-22(27-13-6-4-2)21-15-19(24(25)28-23(21)17-20)14-18-10-8-7-9-11-18/h7-11,14,16-17H,3-6,12-13,15H2,1-2H3
InChIKeyQFWNSEYMSAOOIA-UHFFFAOYSA-N
XLogP5.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.48
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzylidene-5,7-dibutoxy-4H-chromen-2-one?
The IUPAC name of 3-benzylidene-5,7-dibutoxy-4H-chromen-2-one (CID 151578027) is 3-benzylidene-5,7-dibutoxy-4H-chromen-2-one.
What is the SMILES notation for 3-benzylidene-5,7-dibutoxy-4H-chromen-2-one?
The canonical SMILES for 3-benzylidene-5,7-dibutoxy-4H-chromen-2-one is CCCCOc1cc(OCCCC)c2c(c1)OC(=O)C(=Cc1ccccc1)C2.
What is the InChIKey of 3-benzylidene-5,7-dibutoxy-4H-chromen-2-one?
The InChIKey is QFWNSEYMSAOOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O4/c1-3-5-12-26-20-16-22(27-13-6-4-2)21-15-19(24(25)28-23(21)17-20)14-18-10-8-7-9-11-18/h7-11,14,16-17H,3-6,12-13,15H2,1-2H3.
What are the key properties of 3-benzylidene-5,7-dibutoxy-4H-chromen-2-one?
3-benzylidene-5,7-dibutoxy-4H-chromen-2-one has a molecular weight of 380.48 g/mol, XLogP of 5.59, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylidene-5,7-dibutoxy-4H-chromen-2-one is sourced from PubChem (CID 151578027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).