2-phenyl-6-(6-pyrrolidin-1-ylhexoxy)chromen-4-one

C25H29NO3 — CID 14982964

IUPAC2-phenyl-6-(6-pyrrolidin-1-ylhexoxy)chromen-4-one
SMILESO=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCCC3)cc12
InChIInChI=1S/C25H29NO3/c27-23-19-25(20-10-4-3-5-11-20)29-24-13-12-21(18-22(23)24)28-17-9-2-1-6-14-26-15-7-8-16-26/h3-5,10-13,18-19H,1-2,6-9,14-17H2
InChIKeyYCIQIBGSBXHPCA-UHFFFAOYSA-N
MW391.51 g/mol
LogP5.49
Rot. Bonds9

About 2-phenyl-6-(6-pyrrolidin-1-ylhexoxy)chromen-4-one

2-phenyl-6-(6-pyrrolidin-1-ylhexoxy)chromen-4-one (PubChem CID 14982964) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is 2-phenyl-6-(6-pyrrolidin-1-ylhexoxy)chromen-4-one.

Molecular Properties

Compound Name2-phenyl-6-(6-pyrrolidin-1-ylhexoxy)chromen-4-one
PubChem CID14982964
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name2-phenyl-6-(6-pyrrolidin-1-ylhexoxy)chromen-4-one
SMILESO=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCCC3)cc12
InChIInChI=1S/C25H29NO3/c27-23-19-25(20-10-4-3-5-11-20)29-24-13-12-21(18-22(23)24)28-17-9-2-1-6-14-26-15-7-8-16-26/h3-5,10-13,18-19H,1-2,6-9,14-17H2
InChIKeyYCIQIBGSBXHPCA-UHFFFAOYSA-N
XLogP5.49
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 55.49
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 2-phenyl-6-(6-pyrrolidin-1-ylhexoxy)chromen-4-one?
The IUPAC name of 2-phenyl-6-(6-pyrrolidin-1-ylhexoxy)chromen-4-one (CID 14982964) is 2-phenyl-6-(6-pyrrolidin-1-ylhexoxy)chromen-4-one.
What is the SMILES notation for 2-phenyl-6-(6-pyrrolidin-1-ylhexoxy)chromen-4-one?
The canonical SMILES for 2-phenyl-6-(6-pyrrolidin-1-ylhexoxy)chromen-4-one is O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCCC3)cc12.
What is the InChIKey of 2-phenyl-6-(6-pyrrolidin-1-ylhexoxy)chromen-4-one?
The InChIKey is YCIQIBGSBXHPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3/c27-23-19-25(20-10-4-3-5-11-20)29-24-13-12-21(18-22(23)24)28-17-9-2-1-6-14-26-15-7-8-16-26/h3-5,10-13,18-19H,1-2,6-9,14-17H2.
What are the key properties of 2-phenyl-6-(6-pyrrolidin-1-ylhexoxy)chromen-4-one?
2-phenyl-6-(6-pyrrolidin-1-ylhexoxy)chromen-4-one has a molecular weight of 391.51 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-6-(6-pyrrolidin-1-ylhexoxy)chromen-4-one is sourced from PubChem (CID 14982964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).