8-methyl-2-phenyl-7-(4-pyrrolidin-1-ylbutoxy)chromen-4-one

C24H27NO3 — CID 71602906

IUPAC8-methyl-2-phenyl-7-(4-pyrrolidin-1-ylbutoxy)chromen-4-one
SMILESCc1c(OCCCCN2CCCC2)ccc2c(=O)cc(-c3ccccc3)oc12
InChIInChI=1S/C24H27NO3/c1-18-22(27-16-8-7-15-25-13-5-6-14-25)12-11-20-21(26)17-23(28-24(18)20)19-9-3-2-4-10-19/h2-4,9-12,17H,5-8,13-16H2,1H3
InChIKeyYDMIIIPMEYJFFO-UHFFFAOYSA-N
MW377.48 g/mol
LogP5.02
Rot. Bonds7

About 8-methyl-2-phenyl-7-(4-pyrrolidin-1-ylbutoxy)chromen-4-one

8-methyl-2-phenyl-7-(4-pyrrolidin-1-ylbutoxy)chromen-4-one (PubChem CID 71602906) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is 8-methyl-2-phenyl-7-(4-pyrrolidin-1-ylbutoxy)chromen-4-one.

Molecular Properties

Compound Name8-methyl-2-phenyl-7-(4-pyrrolidin-1-ylbutoxy)chromen-4-one
PubChem CID71602906
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name8-methyl-2-phenyl-7-(4-pyrrolidin-1-ylbutoxy)chromen-4-one
SMILESCc1c(OCCCCN2CCCC2)ccc2c(=O)cc(-c3ccccc3)oc12
InChIInChI=1S/C24H27NO3/c1-18-22(27-16-8-7-15-25-13-5-6-14-25)12-11-20-21(26)17-23(28-24(18)20)19-9-3-2-4-10-19/h2-4,9-12,17H,5-8,13-16H2,1H3
InChIKeyYDMIIIPMEYJFFO-UHFFFAOYSA-N
XLogP5.02
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.48
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 8-methyl-2-phenyl-7-(4-pyrrolidin-1-ylbutoxy)chromen-4-one?
The IUPAC name of 8-methyl-2-phenyl-7-(4-pyrrolidin-1-ylbutoxy)chromen-4-one (CID 71602906) is 8-methyl-2-phenyl-7-(4-pyrrolidin-1-ylbutoxy)chromen-4-one.
What is the SMILES notation for 8-methyl-2-phenyl-7-(4-pyrrolidin-1-ylbutoxy)chromen-4-one?
The canonical SMILES for 8-methyl-2-phenyl-7-(4-pyrrolidin-1-ylbutoxy)chromen-4-one is Cc1c(OCCCCN2CCCC2)ccc2c(=O)cc(-c3ccccc3)oc12.
What is the InChIKey of 8-methyl-2-phenyl-7-(4-pyrrolidin-1-ylbutoxy)chromen-4-one?
The InChIKey is YDMIIIPMEYJFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3/c1-18-22(27-16-8-7-15-25-13-5-6-14-25)12-11-20-21(26)17-23(28-24(18)20)19-9-3-2-4-10-19/h2-4,9-12,17H,5-8,13-16H2,1H3.
What are the key properties of 8-methyl-2-phenyl-7-(4-pyrrolidin-1-ylbutoxy)chromen-4-one?
8-methyl-2-phenyl-7-(4-pyrrolidin-1-ylbutoxy)chromen-4-one has a molecular weight of 377.48 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-phenyl-7-(4-pyrrolidin-1-ylbutoxy)chromen-4-one is sourced from PubChem (CID 71602906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).