2-ethyl-3-(3-oxobutyl)-2,3-dihydrochromen-4-one;piperidine

C20H29NO3 — CID 70574721

IUPAC2-ethyl-3-(3-oxobutyl)-2,3-dihydrochromen-4-one;piperidine
SMILESC1CCNCC1.CCC1Oc2ccccc2C(=O)C1CCC(C)=O
InChIInChI=1S/C15H18O3.C5H11N/c1-3-13-12(9-8-10(2)16)15(17)11-6-4-5-7-14(11)18-13;1-2-4-6-5-3-1/h4-7,12-13H,3,8-9H2,1-2H3;6H,1-5H2
InChIKeyXXFZEMMIGWJDHB-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.79
Rot. Bonds4

About 2-ethyl-3-(3-oxobutyl)-2,3-dihydrochromen-4-one;piperidine

2-ethyl-3-(3-oxobutyl)-2,3-dihydrochromen-4-one;piperidine (PubChem CID 70574721) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-ethyl-3-(3-oxobutyl)-2,3-dihydrochromen-4-one;piperidine.

Molecular Properties

Compound Name2-ethyl-3-(3-oxobutyl)-2,3-dihydrochromen-4-one;piperidine
PubChem CID70574721
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name2-ethyl-3-(3-oxobutyl)-2,3-dihydrochromen-4-one;piperidine
SMILESC1CCNCC1.CCC1Oc2ccccc2C(=O)C1CCC(C)=O
InChIInChI=1S/C15H18O3.C5H11N/c1-3-13-12(9-8-10(2)16)15(17)11-6-4-5-7-14(11)18-13;1-2-4-6-5-3-1/h4-7,12-13H,3,8-9H2,1-2H3;6H,1-5H2
InChIKeyXXFZEMMIGWJDHB-UHFFFAOYSA-N
XLogP3.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(3-oxobutyl)-2,3-dihydrochromen-4-one;piperidine?
The IUPAC name of 2-ethyl-3-(3-oxobutyl)-2,3-dihydrochromen-4-one;piperidine (CID 70574721) is 2-ethyl-3-(3-oxobutyl)-2,3-dihydrochromen-4-one;piperidine.
What is the SMILES notation for 2-ethyl-3-(3-oxobutyl)-2,3-dihydrochromen-4-one;piperidine?
The canonical SMILES for 2-ethyl-3-(3-oxobutyl)-2,3-dihydrochromen-4-one;piperidine is C1CCNCC1.CCC1Oc2ccccc2C(=O)C1CCC(C)=O.
What is the InChIKey of 2-ethyl-3-(3-oxobutyl)-2,3-dihydrochromen-4-one;piperidine?
The InChIKey is XXFZEMMIGWJDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3.C5H11N/c1-3-13-12(9-8-10(2)16)15(17)11-6-4-5-7-14(11)18-13;1-2-4-6-5-3-1/h4-7,12-13H,3,8-9H2,1-2H3;6H,1-5H2.
What are the key properties of 2-ethyl-3-(3-oxobutyl)-2,3-dihydrochromen-4-one;piperidine?
2-ethyl-3-(3-oxobutyl)-2,3-dihydrochromen-4-one;piperidine has a molecular weight of 331.46 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(3-oxobutyl)-2,3-dihydrochromen-4-one;piperidine is sourced from PubChem (CID 70574721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).