(2-morpholin-4-yl-2-oxo-1-phenylethyl) 7-chloro-1,3-benzodioxole-5-carboxylate

C20H18ClNO6 — CID 51110254

IUPAC(2-morpholin-4-yl-2-oxo-1-phenylethyl) 7-chloro-1,3-benzodioxole-5-carboxylate
SMILESO=C(OC(C(=O)N1CCOCC1)c1ccccc1)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C20H18ClNO6/c21-15-10-14(11-16-18(15)27-12-26-16)20(24)28-17(13-4-2-1-3-5-13)19(23)22-6-8-25-9-7-22/h1-5,10-11,17H,6-9,12H2
InChIKeyPWYZABXEKBYGSJ-UHFFFAOYSA-N
MW403.82 g/mol
LogP2.83
Rot. Bonds4

About (2-morpholin-4-yl-2-oxo-1-phenylethyl) 7-chloro-1,3-benzodioxole-5-carboxylate

(2-morpholin-4-yl-2-oxo-1-phenylethyl) 7-chloro-1,3-benzodioxole-5-carboxylate (PubChem CID 51110254) has the molecular formula C20H18ClNO6 and a molecular weight of 403.82 g/mol. Its IUPAC name is (2-morpholin-4-yl-2-oxo-1-phenylethyl) 7-chloro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name(2-morpholin-4-yl-2-oxo-1-phenylethyl) 7-chloro-1,3-benzodioxole-5-carboxylate
PubChem CID51110254
Molecular FormulaC20H18ClNO6
Molecular Weight403.82 g/mol
Exact Mass403.08
IUPAC Name(2-morpholin-4-yl-2-oxo-1-phenylethyl) 7-chloro-1,3-benzodioxole-5-carboxylate
SMILESO=C(OC(C(=O)N1CCOCC1)c1ccccc1)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C20H18ClNO6/c21-15-10-14(11-16-18(15)27-12-26-16)20(24)28-17(13-4-2-1-3-5-13)19(23)22-6-8-25-9-7-22/h1-5,10-11,17H,6-9,12H2
InChIKeyPWYZABXEKBYGSJ-UHFFFAOYSA-N
XLogP2.83
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8913702
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 2,6-dichlorobenzoate
CID 18198853
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-methoxybenzoate
CID 18198778
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7736777
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-chloro-3-(diethylsulfamoyl)benzoate
CID 43031545
[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 4-methylsulfanylbenzoate
CID 8913443
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 3-cyanobenzoate
CID 18199101
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-(trifluoromethoxy)benzoate
CID 51110252
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 9060769
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 3-(methoxymethyl)benzoate
CID 18199494
(2R)-1-morpholin-4-yl-2-phenyl-2-(2,4,5-trichlorophenoxy)ethanone
CID 7701309
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 43031541

Frequently Asked Questions

What is the IUPAC name of (2-morpholin-4-yl-2-oxo-1-phenylethyl) 7-chloro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of (2-morpholin-4-yl-2-oxo-1-phenylethyl) 7-chloro-1,3-benzodioxole-5-carboxylate (CID 51110254) is (2-morpholin-4-yl-2-oxo-1-phenylethyl) 7-chloro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for (2-morpholin-4-yl-2-oxo-1-phenylethyl) 7-chloro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for (2-morpholin-4-yl-2-oxo-1-phenylethyl) 7-chloro-1,3-benzodioxole-5-carboxylate is O=C(OC(C(=O)N1CCOCC1)c1ccccc1)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of (2-morpholin-4-yl-2-oxo-1-phenylethyl) 7-chloro-1,3-benzodioxole-5-carboxylate?
The InChIKey is PWYZABXEKBYGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO6/c21-15-10-14(11-16-18(15)27-12-26-16)20(24)28-17(13-4-2-1-3-5-13)19(23)22-6-8-25-9-7-22/h1-5,10-11,17H,6-9,12H2.
What are the key properties of (2-morpholin-4-yl-2-oxo-1-phenylethyl) 7-chloro-1,3-benzodioxole-5-carboxylate?
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 7-chloro-1,3-benzodioxole-5-carboxylate has a molecular weight of 403.82 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-morpholin-4-yl-2-oxo-1-phenylethyl) 7-chloro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 51110254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).