2-(1-butoxyethyl)-5-methyl-3-phenylchromen-4-one

C22H24O3 — CID 89180619

IUPAC2-(1-butoxyethyl)-5-methyl-3-phenylchromen-4-one
SMILESCCCCOC(C)c1oc2cccc(C)c2c(=O)c1-c1ccccc1
InChIInChI=1S/C22H24O3/c1-4-5-14-24-16(3)22-20(17-11-7-6-8-12-17)21(23)19-15(2)10-9-13-18(19)25-22/h6-13,16H,4-5,14H2,1-3H3
InChIKeyYOIGHDVBJQPNDG-UHFFFAOYSA-N
MW336.43 g/mol
LogP5.65
Rot. Bonds6

About 2-(1-butoxyethyl)-5-methyl-3-phenylchromen-4-one

2-(1-butoxyethyl)-5-methyl-3-phenylchromen-4-one (PubChem CID 89180619) has the molecular formula C22H24O3 and a molecular weight of 336.43 g/mol. Its IUPAC name is 2-(1-butoxyethyl)-5-methyl-3-phenylchromen-4-one.

Molecular Properties

Compound Name2-(1-butoxyethyl)-5-methyl-3-phenylchromen-4-one
PubChem CID89180619
Molecular FormulaC22H24O3
Molecular Weight336.43 g/mol
Exact Mass336.17
IUPAC Name2-(1-butoxyethyl)-5-methyl-3-phenylchromen-4-one
SMILESCCCCOC(C)c1oc2cccc(C)c2c(=O)c1-c1ccccc1
InChIInChI=1S/C22H24O3/c1-4-5-14-24-16(3)22-20(17-11-7-6-8-12-17)21(23)19-15(2)10-9-13-18(19)25-22/h6-13,16H,4-5,14H2,1-3H3
InChIKeyYOIGHDVBJQPNDG-UHFFFAOYSA-N
XLogP5.65
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.43
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-butoxyethyl)-5-methyl-3-phenylchromen-4-one?
The IUPAC name of 2-(1-butoxyethyl)-5-methyl-3-phenylchromen-4-one (CID 89180619) is 2-(1-butoxyethyl)-5-methyl-3-phenylchromen-4-one.
What is the SMILES notation for 2-(1-butoxyethyl)-5-methyl-3-phenylchromen-4-one?
The canonical SMILES for 2-(1-butoxyethyl)-5-methyl-3-phenylchromen-4-one is CCCCOC(C)c1oc2cccc(C)c2c(=O)c1-c1ccccc1.
What is the InChIKey of 2-(1-butoxyethyl)-5-methyl-3-phenylchromen-4-one?
The InChIKey is YOIGHDVBJQPNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O3/c1-4-5-14-24-16(3)22-20(17-11-7-6-8-12-17)21(23)19-15(2)10-9-13-18(19)25-22/h6-13,16H,4-5,14H2,1-3H3.
What are the key properties of 2-(1-butoxyethyl)-5-methyl-3-phenylchromen-4-one?
2-(1-butoxyethyl)-5-methyl-3-phenylchromen-4-one has a molecular weight of 336.43 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butoxyethyl)-5-methyl-3-phenylchromen-4-one is sourced from PubChem (CID 89180619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).