8-methyl-7-[5-(2-methylpiperidin-1-yl)pentoxy]-2-phenylchromen-4-one

C27H33NO3 — CID 71602954

IUPAC8-methyl-7-[5-(2-methylpiperidin-1-yl)pentoxy]-2-phenylchromen-4-one
SMILESCc1c(OCCCCCN2CCCCC2C)ccc2c(=O)cc(-c3ccccc3)oc12
InChIInChI=1S/C27H33NO3/c1-20-11-7-9-17-28(20)16-8-4-10-18-30-25-15-14-23-24(29)19-26(31-27(23)21(25)2)22-12-5-3-6-13-22/h3,5-6,12-15,19-20H,4,7-11,16-18H2,1-2H3
InChIKeyBDFXZHLXKUDFHC-UHFFFAOYSA-N
MW419.57 g/mol
LogP6.19
Rot. Bonds8

About 8-methyl-7-[5-(2-methylpiperidin-1-yl)pentoxy]-2-phenylchromen-4-one

8-methyl-7-[5-(2-methylpiperidin-1-yl)pentoxy]-2-phenylchromen-4-one (PubChem CID 71602954) has the molecular formula C27H33NO3 and a molecular weight of 419.57 g/mol. Its IUPAC name is 8-methyl-7-[5-(2-methylpiperidin-1-yl)pentoxy]-2-phenylchromen-4-one.

Molecular Properties

Compound Name8-methyl-7-[5-(2-methylpiperidin-1-yl)pentoxy]-2-phenylchromen-4-one
PubChem CID71602954
Molecular FormulaC27H33NO3
Molecular Weight419.57 g/mol
Exact Mass419.25
IUPAC Name8-methyl-7-[5-(2-methylpiperidin-1-yl)pentoxy]-2-phenylchromen-4-one
SMILESCc1c(OCCCCCN2CCCCC2C)ccc2c(=O)cc(-c3ccccc3)oc12
InChIInChI=1S/C27H33NO3/c1-20-11-7-9-17-28(20)16-8-4-10-18-30-25-15-14-23-24(29)19-26(31-27(23)21(25)2)22-12-5-3-6-13-22/h3,5-6,12-15,19-20H,4,7-11,16-18H2,1-2H3
InChIKeyBDFXZHLXKUDFHC-UHFFFAOYSA-N
XLogP6.19
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 56.19
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-7-[5-(2-methylpiperidin-1-yl)pentoxy]-2-phenylchromen-4-one?
The IUPAC name of 8-methyl-7-[5-(2-methylpiperidin-1-yl)pentoxy]-2-phenylchromen-4-one (CID 71602954) is 8-methyl-7-[5-(2-methylpiperidin-1-yl)pentoxy]-2-phenylchromen-4-one.
What is the SMILES notation for 8-methyl-7-[5-(2-methylpiperidin-1-yl)pentoxy]-2-phenylchromen-4-one?
The canonical SMILES for 8-methyl-7-[5-(2-methylpiperidin-1-yl)pentoxy]-2-phenylchromen-4-one is Cc1c(OCCCCCN2CCCCC2C)ccc2c(=O)cc(-c3ccccc3)oc12.
What is the InChIKey of 8-methyl-7-[5-(2-methylpiperidin-1-yl)pentoxy]-2-phenylchromen-4-one?
The InChIKey is BDFXZHLXKUDFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO3/c1-20-11-7-9-17-28(20)16-8-4-10-18-30-25-15-14-23-24(29)19-26(31-27(23)21(25)2)22-12-5-3-6-13-22/h3,5-6,12-15,19-20H,4,7-11,16-18H2,1-2H3.
What are the key properties of 8-methyl-7-[5-(2-methylpiperidin-1-yl)pentoxy]-2-phenylchromen-4-one?
8-methyl-7-[5-(2-methylpiperidin-1-yl)pentoxy]-2-phenylchromen-4-one has a molecular weight of 419.57 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-7-[5-(2-methylpiperidin-1-yl)pentoxy]-2-phenylchromen-4-one is sourced from PubChem (CID 71602954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).