4-(4-butoxyphenyl)chromen-2-one

C19H18O3 — CID 102166344

IUPAC4-(4-butoxyphenyl)chromen-2-one
SMILESCCCCOc1ccc(-c2cc(=O)oc3ccccc23)cc1
InChIInChI=1S/C19H18O3/c1-2-3-12-21-15-10-8-14(9-11-15)17-13-19(20)22-18-7-5-4-6-16(17)18/h4-11,13H,2-3,12H2,1H3
InChIKeyKPPKTPMXDXQNHG-UHFFFAOYSA-N
MW294.35 g/mol
LogP4.64
Rot. Bonds5

About 4-(4-butoxyphenyl)chromen-2-one

4-(4-butoxyphenyl)chromen-2-one (PubChem CID 102166344) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-(4-butoxyphenyl)chromen-2-one.

Molecular Properties

Compound Name4-(4-butoxyphenyl)chromen-2-one
PubChem CID102166344
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Name4-(4-butoxyphenyl)chromen-2-one
SMILESCCCCOc1ccc(-c2cc(=O)oc3ccccc23)cc1
InChIInChI=1S/C19H18O3/c1-2-3-12-21-15-10-8-14(9-11-15)17-13-19(20)22-18-7-5-4-6-16(17)18/h4-11,13H,2-3,12H2,1H3
InChIKeyKPPKTPMXDXQNHG-UHFFFAOYSA-N
XLogP4.64
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-butoxyphenyl)chromen-2-one?
The IUPAC name of 4-(4-butoxyphenyl)chromen-2-one (CID 102166344) is 4-(4-butoxyphenyl)chromen-2-one.
What is the SMILES notation for 4-(4-butoxyphenyl)chromen-2-one?
The canonical SMILES for 4-(4-butoxyphenyl)chromen-2-one is CCCCOc1ccc(-c2cc(=O)oc3ccccc23)cc1.
What is the InChIKey of 4-(4-butoxyphenyl)chromen-2-one?
The InChIKey is KPPKTPMXDXQNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3/c1-2-3-12-21-15-10-8-14(9-11-15)17-13-19(20)22-18-7-5-4-6-16(17)18/h4-11,13H,2-3,12H2,1H3.
What are the key properties of 4-(4-butoxyphenyl)chromen-2-one?
4-(4-butoxyphenyl)chromen-2-one has a molecular weight of 294.35 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butoxyphenyl)chromen-2-one is sourced from PubChem (CID 102166344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).