1-[4-(2-prop-2-ynoxyethoxy)benzoyl]azetidin-2-one

C15H15NO4 — CID 58559487

IUPAC1-[4-(2-prop-2-ynoxyethoxy)benzoyl]azetidin-2-one
SMILESC#CCOCCOc1ccc(C(=O)N2CCC2=O)cc1
InChIInChI=1S/C15H15NO4/c1-2-9-19-10-11-20-13-5-3-12(4-6-13)15(18)16-8-7-14(16)17/h1,3-6H,7-11H2
InChIKeyPLRNTHFVZFGEID-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.09
Rot. Bonds6

About 1-[4-(2-prop-2-ynoxyethoxy)benzoyl]azetidin-2-one

1-[4-(2-prop-2-ynoxyethoxy)benzoyl]azetidin-2-one (PubChem CID 58559487) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 1-[4-(2-prop-2-ynoxyethoxy)benzoyl]azetidin-2-one.

Molecular Properties

Compound Name1-[4-(2-prop-2-ynoxyethoxy)benzoyl]azetidin-2-one
PubChem CID58559487
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name1-[4-(2-prop-2-ynoxyethoxy)benzoyl]azetidin-2-one
SMILESC#CCOCCOc1ccc(C(=O)N2CCC2=O)cc1
InChIInChI=1S/C15H15NO4/c1-2-9-19-10-11-20-13-5-3-12(4-6-13)15(18)16-8-7-14(16)17/h1,3-6H,7-11H2
InChIKeyPLRNTHFVZFGEID-UHFFFAOYSA-N
XLogP1.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]benzene
CID 53342216
[4-(2-prop-2-ynoxyethoxy)phenyl]methanol
CID 155391194
2,3-dihydroindol-1-yl-[4-(2-ethoxyethoxy)phenyl]methanone
CID 17112600
2-[4-(2-oxopyrrolidine-1-carbonyl)phenoxy]ethyl 4-methylbenzenesulfonate
CID 177392529
[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-(4-prop-2-ynoxyphenyl)methanone
CID 131801564
1-(4-methoxybenzoyl)pyrrolidin-2-one
CID 67930161
1-(4-prop-2-ynoxybenzoyl)piperidine-4-carboxylic acid
CID 119166204
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[4-[4-[3-(3-prop-2-ynoxypropanoylamino)propoxy]benzoyl]anilino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 86295409
1-nitro-4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]benzene
CID 171646680
[4-(3-bromopropoxy)phenyl]-(4-prop-2-ynoxyphenyl)methanone
CID 53312176
(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]acetate
CID 131709290
4-[4-[[1-[2-[2-[[4-(2-oxoazetidine-1-carbonyl)phenyl]methoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1,2,4-triazole-3,5-dione
CID 71000848

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-prop-2-ynoxyethoxy)benzoyl]azetidin-2-one?
The IUPAC name of 1-[4-(2-prop-2-ynoxyethoxy)benzoyl]azetidin-2-one (CID 58559487) is 1-[4-(2-prop-2-ynoxyethoxy)benzoyl]azetidin-2-one.
What is the SMILES notation for 1-[4-(2-prop-2-ynoxyethoxy)benzoyl]azetidin-2-one?
The canonical SMILES for 1-[4-(2-prop-2-ynoxyethoxy)benzoyl]azetidin-2-one is C#CCOCCOc1ccc(C(=O)N2CCC2=O)cc1.
What is the InChIKey of 1-[4-(2-prop-2-ynoxyethoxy)benzoyl]azetidin-2-one?
The InChIKey is PLRNTHFVZFGEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-2-9-19-10-11-20-13-5-3-12(4-6-13)15(18)16-8-7-14(16)17/h1,3-6H,7-11H2.
What are the key properties of 1-[4-(2-prop-2-ynoxyethoxy)benzoyl]azetidin-2-one?
1-[4-(2-prop-2-ynoxyethoxy)benzoyl]azetidin-2-one has a molecular weight of 273.29 g/mol, XLogP of 1.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-prop-2-ynoxyethoxy)benzoyl]azetidin-2-one is sourced from PubChem (CID 58559487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).