8-methyl-2-phenyl-7-(5-pyrrolidin-1-ylpentoxy)chromen-4-one

C25H29NO3 — CID 71602907

IUPAC8-methyl-2-phenyl-7-(5-pyrrolidin-1-ylpentoxy)chromen-4-one
SMILESCc1c(OCCCCCN2CCCC2)ccc2c(=O)cc(-c3ccccc3)oc12
InChIInChI=1S/C25H29NO3/c1-19-23(28-17-9-3-6-14-26-15-7-8-16-26)13-12-21-22(27)18-24(29-25(19)21)20-10-4-2-5-11-20/h2,4-5,10-13,18H,3,6-9,14-17H2,1H3
InChIKeyBRXJBYCPWWKBGD-UHFFFAOYSA-N
MW391.51 g/mol
LogP5.41
Rot. Bonds8

About 8-methyl-2-phenyl-7-(5-pyrrolidin-1-ylpentoxy)chromen-4-one

8-methyl-2-phenyl-7-(5-pyrrolidin-1-ylpentoxy)chromen-4-one (PubChem CID 71602907) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is 8-methyl-2-phenyl-7-(5-pyrrolidin-1-ylpentoxy)chromen-4-one.

Molecular Properties

Compound Name8-methyl-2-phenyl-7-(5-pyrrolidin-1-ylpentoxy)chromen-4-one
PubChem CID71602907
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name8-methyl-2-phenyl-7-(5-pyrrolidin-1-ylpentoxy)chromen-4-one
SMILESCc1c(OCCCCCN2CCCC2)ccc2c(=O)cc(-c3ccccc3)oc12
InChIInChI=1S/C25H29NO3/c1-19-23(28-17-9-3-6-14-26-15-7-8-16-26)13-12-21-22(27)18-24(29-25(19)21)20-10-4-2-5-11-20/h2,4-5,10-13,18H,3,6-9,14-17H2,1H3
InChIKeyBRXJBYCPWWKBGD-UHFFFAOYSA-N
XLogP5.41
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 55.41
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-(5-pyrrolidin-1-ylpentoxy)chromen-4-one?
The IUPAC name of 8-methyl-2-phenyl-7-(5-pyrrolidin-1-ylpentoxy)chromen-4-one (CID 71602907) is 8-methyl-2-phenyl-7-(5-pyrrolidin-1-ylpentoxy)chromen-4-one.
What is the SMILES notation for 8-methyl-2-phenyl-7-(5-pyrrolidin-1-ylpentoxy)chromen-4-one?
The canonical SMILES for 8-methyl-2-phenyl-7-(5-pyrrolidin-1-ylpentoxy)chromen-4-one is Cc1c(OCCCCCN2CCCC2)ccc2c(=O)cc(-c3ccccc3)oc12.
What is the InChIKey of 8-methyl-2-phenyl-7-(5-pyrrolidin-1-ylpentoxy)chromen-4-one?
The InChIKey is BRXJBYCPWWKBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3/c1-19-23(28-17-9-3-6-14-26-15-7-8-16-26)13-12-21-22(27)18-24(29-25(19)21)20-10-4-2-5-11-20/h2,4-5,10-13,18H,3,6-9,14-17H2,1H3.
What are the key properties of 8-methyl-2-phenyl-7-(5-pyrrolidin-1-ylpentoxy)chromen-4-one?
8-methyl-2-phenyl-7-(5-pyrrolidin-1-ylpentoxy)chromen-4-one has a molecular weight of 391.51 g/mol, XLogP of 5.41, 8 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-(5-pyrrolidin-1-ylpentoxy)chromen-4-one is sourced from PubChem (CID 71602907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).