diethyl 2-[[(2R)-6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate

C18H22ClNO5 — CID 92687585

IUPACdiethyl 2-[[(2R)-6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate
SMILESCCOC(=O)C(=CN1C[C@@H](CC)Oc2ccc(Cl)cc21)C(=O)OCC
InChIInChI=1S/C18H22ClNO5/c1-4-13-10-20(15-9-12(19)7-8-16(15)25-13)11-14(17(21)23-5-2)18(22)24-6-3/h7-9,11,13H,4-6,10H2,1-3H3/t13-/m1/s1
InChIKeyHBFOCUREXOXBKB-CYBMUJFWSA-N
MW367.83 g/mol
LogP3.33
Rot. Bonds6

About diethyl 2-[[(2R)-6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate

diethyl 2-[[(2R)-6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate (PubChem CID 92687585) has the molecular formula C18H22ClNO5 and a molecular weight of 367.83 g/mol. Its IUPAC name is diethyl 2-[[(2R)-6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(2R)-6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate
PubChem CID92687585
Molecular FormulaC18H22ClNO5
Molecular Weight367.83 g/mol
Exact Mass367.12
IUPAC Namediethyl 2-[[(2R)-6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate
SMILESCCOC(=O)C(=CN1C[C@@H](CC)Oc2ccc(Cl)cc21)C(=O)OCC
InChIInChI=1S/C18H22ClNO5/c1-4-13-10-20(15-9-12(19)7-8-16(15)25-13)11-14(17(21)23-5-2)18(22)24-6-3/h7-9,11,13H,4-6,10H2,1-3H3/t13-/m1/s1
InChIKeyHBFOCUREXOXBKB-CYBMUJFWSA-N
XLogP3.33
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)methylidene]propanedioate
CID 46274555
diethyl 2-[[2-(hydroxymethyl)-7-(morpholin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate
CID 18753045
diethyl 2-[(6-chloro-3-oxo-2,4-dihydroquinoxalin-1-yl)methylidene]propanedioate
CID 139216848
6-chloro-N-(2,5-difluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 22521511
4-(6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2-chlorophenyl)methyl]-4-oxobutanamide
CID 5213972
6-chloro-2-ethyl-4-[4-(3-methyl-1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 50835026
ethyl 6-chloro-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 3773237
ethyl 2-[[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 92646712
3-amino-1-(2-ethyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)propan-1-one
CID 82340461
4-[(4-chlorophenyl)methyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-6-amine
CID 82025212
4-amino-1-(2-ethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)butan-1-one
CID 82340399
ethyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]acetate
CID 66362773

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(2R)-6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(2R)-6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate (CID 92687585) is diethyl 2-[[(2R)-6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(2R)-6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(2R)-6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate is CCOC(=O)C(=CN1C[C@@H](CC)Oc2ccc(Cl)cc21)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(2R)-6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate?
The InChIKey is HBFOCUREXOXBKB-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22ClNO5/c1-4-13-10-20(15-9-12(19)7-8-16(15)25-13)11-14(17(21)23-5-2)18(22)24-6-3/h7-9,11,13H,4-6,10H2,1-3H3/t13-/m1/s1.
What are the key properties of diethyl 2-[[(2R)-6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate?
diethyl 2-[[(2R)-6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate has a molecular weight of 367.83 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(2R)-6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate is sourced from PubChem (CID 92687585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).