5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-piperidin-1-ylpropyl]-4-pentylchromen-2-one

C31H41NO5 — CID 16746323

IUPAC5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-piperidin-1-ylpropyl]-4-pentylchromen-2-one
SMILESCCCCCc1cc(=O)oc2c(C(CCN3CCCCC3)c3ccc(OC)cc3)c(OC)cc(OC)c12
InChIInChI=1S/C31H41NO5/c1-5-6-8-11-23-20-28(33)37-31-29(23)26(35-3)21-27(36-4)30(31)25(16-19-32-17-9-7-10-18-32)22-12-14-24(34-2)15-13-22/h12-15,20-21,25H,5-11,16-19H2,1-4H3
InChIKeyXDXYFGPYKCBEHB-UHFFFAOYSA-N
MW507.67 g/mol
LogP6.56
Rot. Bonds12

About 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-piperidin-1-ylpropyl]-4-pentylchromen-2-one

5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-piperidin-1-ylpropyl]-4-pentylchromen-2-one (PubChem CID 16746323) has the molecular formula C31H41NO5 and a molecular weight of 507.67 g/mol. Its IUPAC name is 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-piperidin-1-ylpropyl]-4-pentylchromen-2-one.

Molecular Properties

Compound Name5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-piperidin-1-ylpropyl]-4-pentylchromen-2-one
PubChem CID16746323
Molecular FormulaC31H41NO5
Molecular Weight507.67 g/mol
Exact Mass507.30
IUPAC Name5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-piperidin-1-ylpropyl]-4-pentylchromen-2-one
SMILESCCCCCc1cc(=O)oc2c(C(CCN3CCCCC3)c3ccc(OC)cc3)c(OC)cc(OC)c12
InChIInChI=1S/C31H41NO5/c1-5-6-8-11-23-20-28(33)37-31-29(23)26(35-3)21-27(36-4)30(31)25(16-19-32-17-9-7-10-18-32)22-12-14-24(34-2)15-13-22/h12-15,20-21,25H,5-11,16-19H2,1-4H3
InChIKeyXDXYFGPYKCBEHB-UHFFFAOYSA-N
XLogP6.56
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.67
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-piperidin-1-ylpropyl]-4-pentylchromen-2-one?
The IUPAC name of 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-piperidin-1-ylpropyl]-4-pentylchromen-2-one (CID 16746323) is 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-piperidin-1-ylpropyl]-4-pentylchromen-2-one.
What is the SMILES notation for 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-piperidin-1-ylpropyl]-4-pentylchromen-2-one?
The canonical SMILES for 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-piperidin-1-ylpropyl]-4-pentylchromen-2-one is CCCCCc1cc(=O)oc2c(C(CCN3CCCCC3)c3ccc(OC)cc3)c(OC)cc(OC)c12.
What is the InChIKey of 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-piperidin-1-ylpropyl]-4-pentylchromen-2-one?
The InChIKey is XDXYFGPYKCBEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO5/c1-5-6-8-11-23-20-28(33)37-31-29(23)26(35-3)21-27(36-4)30(31)25(16-19-32-17-9-7-10-18-32)22-12-14-24(34-2)15-13-22/h12-15,20-21,25H,5-11,16-19H2,1-4H3.
What are the key properties of 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-piperidin-1-ylpropyl]-4-pentylchromen-2-one?
5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-piperidin-1-ylpropyl]-4-pentylchromen-2-one has a molecular weight of 507.67 g/mol, XLogP of 6.56, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-piperidin-1-ylpropyl]-4-pentylchromen-2-one is sourced from PubChem (CID 16746323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).