8-methyl-2-phenyl-7-(6-pyrrolidin-1-ylhexoxy)chromen-4-one

C26H31NO3 — CID 71602950

IUPAC8-methyl-2-phenyl-7-(6-pyrrolidin-1-ylhexoxy)chromen-4-one
SMILESCc1c(OCCCCCCN2CCCC2)ccc2c(=O)cc(-c3ccccc3)oc12
InChIInChI=1S/C26H31NO3/c1-20-24(29-18-10-3-2-7-15-27-16-8-9-17-27)14-13-22-23(28)19-25(30-26(20)22)21-11-5-4-6-12-21/h4-6,11-14,19H,2-3,7-10,15-18H2,1H3
InChIKeyCEZZKAHZNNVPOC-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.80
Rot. Bonds9

About 8-methyl-2-phenyl-7-(6-pyrrolidin-1-ylhexoxy)chromen-4-one

8-methyl-2-phenyl-7-(6-pyrrolidin-1-ylhexoxy)chromen-4-one (PubChem CID 71602950) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is 8-methyl-2-phenyl-7-(6-pyrrolidin-1-ylhexoxy)chromen-4-one.

Molecular Properties

Compound Name8-methyl-2-phenyl-7-(6-pyrrolidin-1-ylhexoxy)chromen-4-one
PubChem CID71602950
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Name8-methyl-2-phenyl-7-(6-pyrrolidin-1-ylhexoxy)chromen-4-one
SMILESCc1c(OCCCCCCN2CCCC2)ccc2c(=O)cc(-c3ccccc3)oc12
InChIInChI=1S/C26H31NO3/c1-20-24(29-18-10-3-2-7-15-27-16-8-9-17-27)14-13-22-23(28)19-25(30-26(20)22)21-11-5-4-6-12-21/h4-6,11-14,19H,2-3,7-10,15-18H2,1H3
InChIKeyCEZZKAHZNNVPOC-UHFFFAOYSA-N
XLogP5.80
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.80
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-(6-pyrrolidin-1-ylhexoxy)chromen-4-one?
The IUPAC name of 8-methyl-2-phenyl-7-(6-pyrrolidin-1-ylhexoxy)chromen-4-one (CID 71602950) is 8-methyl-2-phenyl-7-(6-pyrrolidin-1-ylhexoxy)chromen-4-one.
What is the SMILES notation for 8-methyl-2-phenyl-7-(6-pyrrolidin-1-ylhexoxy)chromen-4-one?
The canonical SMILES for 8-methyl-2-phenyl-7-(6-pyrrolidin-1-ylhexoxy)chromen-4-one is Cc1c(OCCCCCCN2CCCC2)ccc2c(=O)cc(-c3ccccc3)oc12.
What is the InChIKey of 8-methyl-2-phenyl-7-(6-pyrrolidin-1-ylhexoxy)chromen-4-one?
The InChIKey is CEZZKAHZNNVPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3/c1-20-24(29-18-10-3-2-7-15-27-16-8-9-17-27)14-13-22-23(28)19-25(30-26(20)22)21-11-5-4-6-12-21/h4-6,11-14,19H,2-3,7-10,15-18H2,1H3.
What are the key properties of 8-methyl-2-phenyl-7-(6-pyrrolidin-1-ylhexoxy)chromen-4-one?
8-methyl-2-phenyl-7-(6-pyrrolidin-1-ylhexoxy)chromen-4-one has a molecular weight of 405.54 g/mol, XLogP of 5.80, 9 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-(6-pyrrolidin-1-ylhexoxy)chromen-4-one is sourced from PubChem (CID 71602950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).