1-(4-tert-butylphenyl)ethanone;4-cyclohepta-1,4,6-trien-1-yl-2-methylpyridine;1-morpholin-4-ylethanone

C31H40N2O3 — CID 143584359

IUPAC1-(4-tert-butylphenyl)ethanone;4-cyclohepta-1,4,6-trien-1-yl-2-methylpyridine;1-morpholin-4-ylethanone
SMILESCC(=O)N1CCOCC1.CC(=O)c1ccc(C(C)(C)C)cc1.Cc1cc(C2=CCC=CC=C2)ccn1
InChIInChI=1S/C13H13N.C12H16O.C6H11NO2/c1-11-10-13(8-9-14-11)12-6-4-2-3-5-7-12;1-9(13)10-5-7-11(8-6-10)12(2,3)4;1-6(8)7-2-4-9-5-3-7/h2-4,6-10H,5H2,1H3;5-8H,1-4H3;2-5H2,1H3
InChIKeyMFUISVMKRSAEEF-UHFFFAOYSA-N
MW488.67 g/mol
LogP6.34
Rot. Bonds2

About 1-(4-tert-butylphenyl)ethanone;4-cyclohepta-1,4,6-trien-1-yl-2-methylpyridine;1-morpholin-4-ylethanone

1-(4-tert-butylphenyl)ethanone;4-cyclohepta-1,4,6-trien-1-yl-2-methylpyridine;1-morpholin-4-ylethanone (PubChem CID 143584359) has the molecular formula C31H40N2O3 and a molecular weight of 488.67 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)ethanone;4-cyclohepta-1,4,6-trien-1-yl-2-methylpyridine;1-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)ethanone;4-cyclohepta-1,4,6-trien-1-yl-2-methylpyridine;1-morpholin-4-ylethanone
PubChem CID143584359
Molecular FormulaC31H40N2O3
Molecular Weight488.67 g/mol
Exact Mass488.30
IUPAC Name1-(4-tert-butylphenyl)ethanone;4-cyclohepta-1,4,6-trien-1-yl-2-methylpyridine;1-morpholin-4-ylethanone
SMILESCC(=O)N1CCOCC1.CC(=O)c1ccc(C(C)(C)C)cc1.Cc1cc(C2=CCC=CC=C2)ccn1
InChIInChI=1S/C13H13N.C12H16O.C6H11NO2/c1-11-10-13(8-9-14-11)12-6-4-2-3-5-7-12;1-9(13)10-5-7-11(8-6-10)12(2,3)4;1-6(8)7-2-4-9-5-3-7/h2-4,6-10H,5H2,1H3;5-8H,1-4H3;2-5H2,1H3
InChIKeyMFUISVMKRSAEEF-UHFFFAOYSA-N
XLogP6.34
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)ethanone;4-cyclohepta-1,4,6-trien-1-yl-2-methylpyridine;1-morpholin-4-ylethanone?
The IUPAC name of 1-(4-tert-butylphenyl)ethanone;4-cyclohepta-1,4,6-trien-1-yl-2-methylpyridine;1-morpholin-4-ylethanone (CID 143584359) is 1-(4-tert-butylphenyl)ethanone;4-cyclohepta-1,4,6-trien-1-yl-2-methylpyridine;1-morpholin-4-ylethanone.
What is the SMILES notation for 1-(4-tert-butylphenyl)ethanone;4-cyclohepta-1,4,6-trien-1-yl-2-methylpyridine;1-morpholin-4-ylethanone?
The canonical SMILES for 1-(4-tert-butylphenyl)ethanone;4-cyclohepta-1,4,6-trien-1-yl-2-methylpyridine;1-morpholin-4-ylethanone is CC(=O)N1CCOCC1.CC(=O)c1ccc(C(C)(C)C)cc1.Cc1cc(C2=CCC=CC=C2)ccn1.
What is the InChIKey of 1-(4-tert-butylphenyl)ethanone;4-cyclohepta-1,4,6-trien-1-yl-2-methylpyridine;1-morpholin-4-ylethanone?
The InChIKey is MFUISVMKRSAEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N.C12H16O.C6H11NO2/c1-11-10-13(8-9-14-11)12-6-4-2-3-5-7-12;1-9(13)10-5-7-11(8-6-10)12(2,3)4;1-6(8)7-2-4-9-5-3-7/h2-4,6-10H,5H2,1H3;5-8H,1-4H3;2-5H2,1H3.
What are the key properties of 1-(4-tert-butylphenyl)ethanone;4-cyclohepta-1,4,6-trien-1-yl-2-methylpyridine;1-morpholin-4-ylethanone?
1-(4-tert-butylphenyl)ethanone;4-cyclohepta-1,4,6-trien-1-yl-2-methylpyridine;1-morpholin-4-ylethanone has a molecular weight of 488.67 g/mol, XLogP of 6.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)ethanone;4-cyclohepta-1,4,6-trien-1-yl-2-methylpyridine;1-morpholin-4-ylethanone is sourced from PubChem (CID 143584359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).