4-ethylmorpholine;bis(4-(4-methylphenyl)-4-oxobutanoic acid)

C28H37NO7 — CID 72942793

IUPAC4-ethylmorpholine;bis(4-(4-methylphenyl)-4-oxobutanoic acid)
SMILESCCN1CCOCC1.Cc1ccc(C(=O)CCC(=O)O)cc1.Cc1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/2C11H12O3.C6H13NO/c2*1-8-2-4-9(5-3-8)10(12)6-7-11(13)14;1-2-7-3-5-8-6-4-7/h2*2-5H,6-7H2,1H3,(H,13,14);2-6H2,1H3
InChIKeyLTDBNNIHGJYJQO-UHFFFAOYSA-N
MW499.60 g/mol
LogP4.42
Rot. Bonds9

About 4-ethylmorpholine;bis(4-(4-methylphenyl)-4-oxobutanoic acid)

4-ethylmorpholine;bis(4-(4-methylphenyl)-4-oxobutanoic acid) (PubChem CID 72942793) has the molecular formula C28H37NO7 and a molecular weight of 499.60 g/mol. Its IUPAC name is 4-ethylmorpholine;bis(4-(4-methylphenyl)-4-oxobutanoic acid).

Molecular Properties

Compound Name4-ethylmorpholine;bis(4-(4-methylphenyl)-4-oxobutanoic acid)
PubChem CID72942793
Molecular FormulaC28H37NO7
Molecular Weight499.60 g/mol
Exact Mass499.26
IUPAC Name4-ethylmorpholine;bis(4-(4-methylphenyl)-4-oxobutanoic acid)
SMILESCCN1CCOCC1.Cc1ccc(C(=O)CCC(=O)O)cc1.Cc1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/2C11H12O3.C6H13NO/c2*1-8-2-4-9(5-3-8)10(12)6-7-11(13)14;1-2-7-3-5-8-6-4-7/h2*2-5H,6-7H2,1H3,(H,13,14);2-6H2,1H3
InChIKeyLTDBNNIHGJYJQO-UHFFFAOYSA-N
XLogP4.42
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(Morpholin-4-yl)-4-oxo-4-phenylbutanoic acid
CID 288825
2-Piperidin-1-ylethyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propanoate
CID 12398844
2-Morpholin-4-ylethyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propanoate;hydrochloride
CID 12398846
1,4-Piperazinediacetic acid, alpha-(2-oxo-2-phenylethyl)-, 4-ethyl ester
CID 218357
(2S)-2-morpholin-4-yl-4-oxo-4-phenylbutanoic acid
CID 824932
2-Morpholin-4-ylethyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propanoate
CID 12398845
CID 44149351
CID 44149351
Butanoic acid, 4-oxo-2-(1-piperidyl)-4-(4-tolyl)-
CID 3918123
Methyl 3-methyl-2-morpholin-4-yl-4-oxo-4-phenylbutanoate
CID 135015813
Morpholinium rac-3-benzoyl-2-methylpropionate monohydrate
CID 139060491
Ethyl 4-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4-oxobutanoate
CID 9858382
3-[(2,6-Dimethylmorpholin-4-yl)methyl]-4-(4-fluorophenyl)-4-oxobutanoic acid
CID 82098857

Frequently Asked Questions

What is the IUPAC name of 4-ethylmorpholine;bis(4-(4-methylphenyl)-4-oxobutanoic acid)?
The IUPAC name of 4-ethylmorpholine;bis(4-(4-methylphenyl)-4-oxobutanoic acid) (CID 72942793) is 4-ethylmorpholine;bis(4-(4-methylphenyl)-4-oxobutanoic acid).
What is the SMILES notation for 4-ethylmorpholine;bis(4-(4-methylphenyl)-4-oxobutanoic acid)?
The canonical SMILES for 4-ethylmorpholine;bis(4-(4-methylphenyl)-4-oxobutanoic acid) is CCN1CCOCC1.Cc1ccc(C(=O)CCC(=O)O)cc1.Cc1ccc(C(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-ethylmorpholine;bis(4-(4-methylphenyl)-4-oxobutanoic acid)?
The InChIKey is LTDBNNIHGJYJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H12O3.C6H13NO/c2*1-8-2-4-9(5-3-8)10(12)6-7-11(13)14;1-2-7-3-5-8-6-4-7/h2*2-5H,6-7H2,1H3,(H,13,14);2-6H2,1H3.
What are the key properties of 4-ethylmorpholine;bis(4-(4-methylphenyl)-4-oxobutanoic acid)?
4-ethylmorpholine;bis(4-(4-methylphenyl)-4-oxobutanoic acid) has a molecular weight of 499.60 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylmorpholine;bis(4-(4-methylphenyl)-4-oxobutanoic acid) is sourced from PubChem (CID 72942793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).