methyl 2-chloro-2-oxoacetate;methyl 2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetate;4-(2-naphthalen-1-yloxyethyl)morpholine

C38H43ClN2O10 — CID 159215074

IUPACmethyl 2-chloro-2-oxoacetate;methyl 2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetate;4-(2-naphthalen-1-yloxyethyl)morpholine
SMILESCOC(=O)C(=O)Cl.COC(=O)C(=O)c1ccc(OCCN2CCOCC2)c2ccccc12.c1ccc2c(OCCN3CCOCC3)cccc2c1
InChIInChI=1S/C19H21NO5.C16H19NO2.C3H3ClO3/c1-23-19(22)18(21)16-6-7-17(15-5-3-2-4-14(15)16)25-13-10-20-8-11-24-12-9-20;1-2-6-15-14(4-1)5-3-7-16(15)19-13-10-17-8-11-18-12-9-17;1-7-3(6)2(4)5/h2-7H,8-13H2,1H3;1-7H,8-13H2;1H3
InChIKeyKQYRGLNGYDJRIR-UHFFFAOYSA-N
MW723.22 g/mol
LogP4.38
Rot. Bonds11

About methyl 2-chloro-2-oxoacetate;methyl 2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetate;4-(2-naphthalen-1-yloxyethyl)morpholine

methyl 2-chloro-2-oxoacetate;methyl 2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetate;4-(2-naphthalen-1-yloxyethyl)morpholine (PubChem CID 159215074) has the molecular formula C38H43ClN2O10 and a molecular weight of 723.22 g/mol. Its IUPAC name is methyl 2-chloro-2-oxoacetate;methyl 2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetate;4-(2-naphthalen-1-yloxyethyl)morpholine.

Molecular Properties

Compound Namemethyl 2-chloro-2-oxoacetate;methyl 2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetate;4-(2-naphthalen-1-yloxyethyl)morpholine
PubChem CID159215074
Molecular FormulaC38H43ClN2O10
Molecular Weight723.22 g/mol
Exact Mass722.26
IUPAC Namemethyl 2-chloro-2-oxoacetate;methyl 2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetate;4-(2-naphthalen-1-yloxyethyl)morpholine
SMILESCOC(=O)C(=O)Cl.COC(=O)C(=O)c1ccc(OCCN2CCOCC2)c2ccccc12.c1ccc2c(OCCN3CCOCC3)cccc2c1
InChIInChI=1S/C19H21NO5.C16H19NO2.C3H3ClO3/c1-23-19(22)18(21)16-6-7-17(15-5-3-2-4-14(15)16)25-13-10-20-8-11-24-12-9-20;1-2-6-15-14(4-1)5-3-7-16(15)19-13-10-17-8-11-18-12-9-17;1-7-3(6)2(4)5/h2-7H,8-13H2,1H3;1-7H,8-13H2;1H3
InChIKeyKQYRGLNGYDJRIR-UHFFFAOYSA-N
XLogP4.38
TPSA130.14 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.22
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]propane-1,2-dione
CID 58262575
N-(2-tert-butylphenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
CID 58262613
N-(1H-indazol-3-yl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
CID 58262604
[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
CID 18628987
4-[2-(4-chloronaphthalen-1-yl)oxyethyl]morpholine
CID 868523
N-(3-fluoro-5-morpholin-4-ylphenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
CID 24965753
N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
CID 67091271
[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl] cyanate
CID 143015562
5-tert-butyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]-N-pyridin-2-ylbenzamide
CID 52934942
2-methyl-5-(2-morpholin-4-ylethoxy)isoquinolin-1-one
CID 20645387
2-[2-(1,4-oxazepan-4-yl)ethoxy]benzoic acid
CID 55134744
2-methyl-1-[2-(2-morpholin-4-ylethoxy)phenyl]propan-1-one
CID 118041363

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-2-oxoacetate;methyl 2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetate;4-(2-naphthalen-1-yloxyethyl)morpholine?
The IUPAC name of methyl 2-chloro-2-oxoacetate;methyl 2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetate;4-(2-naphthalen-1-yloxyethyl)morpholine (CID 159215074) is methyl 2-chloro-2-oxoacetate;methyl 2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetate;4-(2-naphthalen-1-yloxyethyl)morpholine.
What is the SMILES notation for methyl 2-chloro-2-oxoacetate;methyl 2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetate;4-(2-naphthalen-1-yloxyethyl)morpholine?
The canonical SMILES for methyl 2-chloro-2-oxoacetate;methyl 2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetate;4-(2-naphthalen-1-yloxyethyl)morpholine is COC(=O)C(=O)Cl.COC(=O)C(=O)c1ccc(OCCN2CCOCC2)c2ccccc12.c1ccc2c(OCCN3CCOCC3)cccc2c1.
What is the InChIKey of methyl 2-chloro-2-oxoacetate;methyl 2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetate;4-(2-naphthalen-1-yloxyethyl)morpholine?
The InChIKey is KQYRGLNGYDJRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5.C16H19NO2.C3H3ClO3/c1-23-19(22)18(21)16-6-7-17(15-5-3-2-4-14(15)16)25-13-10-20-8-11-24-12-9-20;1-2-6-15-14(4-1)5-3-7-16(15)19-13-10-17-8-11-18-12-9-17;1-7-3(6)2(4)5/h2-7H,8-13H2,1H3;1-7H,8-13H2;1H3.
What are the key properties of methyl 2-chloro-2-oxoacetate;methyl 2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetate;4-(2-naphthalen-1-yloxyethyl)morpholine?
methyl 2-chloro-2-oxoacetate;methyl 2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetate;4-(2-naphthalen-1-yloxyethyl)morpholine has a molecular weight of 723.22 g/mol, XLogP of 4.38, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-2-oxoacetate;methyl 2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetate;4-(2-naphthalen-1-yloxyethyl)morpholine is sourced from PubChem (CID 159215074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).