diethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoyl]oxyethyl]azanium;4-hydroxy-4-oxobut-2-enoate

C28H37NO7 — CID 18543

IUPACdiethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoyl]oxyethyl]azanium;4-hydroxy-4-oxobut-2-enoate
SMILESCC[NH+](CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1.O=C([O-])C=CC(=O)O
InChIInChI=1S/C24H33NO3.C4H4O4/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20;5-3(6)1-2-4(7)8/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyUIBJEGDYQIIWSS-UHFFFAOYSA-N
MW499.60 g/mol
LogP1.41
Rot. Bonds12

About diethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoyl]oxyethyl]azanium;4-hydroxy-4-oxobut-2-enoate

diethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoyl]oxyethyl]azanium;4-hydroxy-4-oxobut-2-enoate (PubChem CID 18543) has the molecular formula C28H37NO7 and a molecular weight of 499.60 g/mol. Its IUPAC name is diethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoyl]oxyethyl]azanium;4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namediethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoyl]oxyethyl]azanium;4-hydroxy-4-oxobut-2-enoate
PubChem CID18543
Molecular FormulaC28H37NO7
Molecular Weight499.60 g/mol
Exact Mass499.26
IUPAC Namediethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoyl]oxyethyl]azanium;4-hydroxy-4-oxobut-2-enoate
SMILESCC[NH+](CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1.O=C([O-])C=CC(=O)O
InChIInChI=1S/C24H33NO3.C4H4O4/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20;5-3(6)1-2-4(7)8/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyUIBJEGDYQIIWSS-UHFFFAOYSA-N
XLogP1.41
TPSA117.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoyl]oxyethyl]azanium
CID 5113288
ethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate
CID 170452725
N',N'-dibutyl-N-(3-phenyl-1,2,4-oxadiazol-5-yl)ethane-1,2-diamine;2-(diethylamino)ethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate
CID 174805884
2-hydroxy-2-oxoacetate;N-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propan-1-amine
CID 20975902
2-benzyl-3-(oxolan-2-yl)propanoic acid
CID 44719068
N,N-dimethyl-2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethanamine
CID 27141
1-naphthalen-1-yl-5-(oxolan-2-yl)pentan-2-amine
CID 105156579
2-[(2-fluorophenyl)methyl]-3-(oxan-2-yl)propanoic acid
CID 79417997
2-naphthalen-1-yloxy-N-(oxolan-2-ylmethyl)butanamide
CID 43907567
2-(diethylamino)ethyl 2-(3H-inden-1-ylmethyl)-3-(oxolan-2-yl)propanoate
CID 102268179
2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)-N-(2-pyrrolidin-1-ylethyl)propan-1-amine
CID 25346
3-[3-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-enoic acid
CID 77058018

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoyl]oxyethyl]azanium;4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of diethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoyl]oxyethyl]azanium;4-hydroxy-4-oxobut-2-enoate (CID 18543) is diethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoyl]oxyethyl]azanium;4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for diethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoyl]oxyethyl]azanium;4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for diethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoyl]oxyethyl]azanium;4-hydroxy-4-oxobut-2-enoate is CC[NH+](CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1.O=C([O-])C=CC(=O)O.
What is the InChIKey of diethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoyl]oxyethyl]azanium;4-hydroxy-4-oxobut-2-enoate?
The InChIKey is UIBJEGDYQIIWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO3.C4H4O4/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20;5-3(6)1-2-4(7)8/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of diethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoyl]oxyethyl]azanium;4-hydroxy-4-oxobut-2-enoate?
diethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoyl]oxyethyl]azanium;4-hydroxy-4-oxobut-2-enoate has a molecular weight of 499.60 g/mol, XLogP of 1.41, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoyl]oxyethyl]azanium;4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 18543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).