ethyl 2-bromoacetate;ethyl 2-[2-methoxy-4-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenoxy]acetate;3-[(4-hydroxy-3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one

C40H43BrN2O12 — CID 158391371

IUPACethyl 2-bromoacetate;ethyl 2-[2-methoxy-4-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenoxy]acetate;3-[(4-hydroxy-3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one
SMILESCCOC(=O)CBr.CCOC(=O)COc1ccc(Cn2c(=O)oc3ccc(C)cc32)cc1OC.COc1cc(Cn2c(=O)oc3ccc(C)cc32)ccc1O
InChIInChI=1S/C20H21NO6.C16H15NO4.C4H7BrO2/c1-4-25-19(22)12-26-17-8-6-14(10-18(17)24-3)11-21-15-9-13(2)5-7-16(15)27-20(21)23;1-10-3-6-14-12(7-10)17(16(19)21-14)9-11-4-5-13(18)15(8-11)20-2;1-2-7-4(6)3-5/h5-10H,4,11-12H2,1-3H3;3-8,18H,9H2,1-2H3;2-3H2,1H3
InChIKeyGWZTZAAHWJZRPR-UHFFFAOYSA-N
MW823.69 g/mol
LogP6.51
Rot. Bonds12

About ethyl 2-bromoacetate;ethyl 2-[2-methoxy-4-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenoxy]acetate;3-[(4-hydroxy-3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one

ethyl 2-bromoacetate;ethyl 2-[2-methoxy-4-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenoxy]acetate;3-[(4-hydroxy-3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one (PubChem CID 158391371) has the molecular formula C40H43BrN2O12 and a molecular weight of 823.69 g/mol. Its IUPAC name is ethyl 2-bromoacetate;ethyl 2-[2-methoxy-4-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenoxy]acetate;3-[(4-hydroxy-3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Nameethyl 2-bromoacetate;ethyl 2-[2-methoxy-4-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenoxy]acetate;3-[(4-hydroxy-3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one
PubChem CID158391371
Molecular FormulaC40H43BrN2O12
Molecular Weight823.69 g/mol
Exact Mass822.20
IUPAC Nameethyl 2-bromoacetate;ethyl 2-[2-methoxy-4-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenoxy]acetate;3-[(4-hydroxy-3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one
SMILESCCOC(=O)CBr.CCOC(=O)COc1ccc(Cn2c(=O)oc3ccc(C)cc32)cc1OC.COc1cc(Cn2c(=O)oc3ccc(C)cc32)ccc1O
InChIInChI=1S/C20H21NO6.C16H15NO4.C4H7BrO2/c1-4-25-19(22)12-26-17-8-6-14(10-18(17)24-3)11-21-15-9-13(2)5-7-16(15)27-20(21)23;1-10-3-6-14-12(7-10)17(16(19)21-14)9-11-4-5-13(18)15(8-11)20-2;1-2-7-4(6)3-5/h5-10H,4,11-12H2,1-3H3;3-8,18H,9H2,1-2H3;2-3H2,1H3
InChIKeyGWZTZAAHWJZRPR-UHFFFAOYSA-N
XLogP6.51
TPSA170.80 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.69
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze ethyl 2-bromoacetate;ethyl 2-[2-methoxy-4-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenoxy]acetate;3-[(4-hydroxy-3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[4-(2-aminobutyl)-2-methoxyphenoxy]acetate
CID 60906795
3-[(3-aminophenyl)methyl]-5-methyl-1,3-benzoxazol-2-one
CID 52941448
ethyl 2-[4-(2-amino-3-hydroxypropyl)-2-methoxyphenoxy]acetate;hydrochloride
CID 170891770
2-amino-4-methylphenol;3-[(3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one;5-methyl-3H-1,3-benzoxazol-2-one
CID 161026618
ethyl 2-(2-hydroxy-4-methylphenoxy)acetate
CID 67510779
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-(2-methoxy-4-methylphenoxy)acetate
CID 39907965
ethyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 968872
5-fluoro-6-hydroxy-3-[[3-hydroxy-4-(3-methyl-2-oxobutoxy)phenyl]methyl]-1,3-benzoxazol-2-one
CID 123997675
ethane;ethyl 2-(2,3,4-trimethoxyphenoxy)acetate
CID 144536056
ethyl 2-[2-(2-aminopropyl)-4-methylphenoxy]acetate
CID 63326114
ethyl 2-[9-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]carbazol-4-yl]oxyacetate
CID 59571731
3-[(3-hydroxyphenyl)methyl]-5-methoxy-1,3-benzoxazol-2-one
CID 46946073

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromoacetate;ethyl 2-[2-methoxy-4-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenoxy]acetate;3-[(4-hydroxy-3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one?
The IUPAC name of ethyl 2-bromoacetate;ethyl 2-[2-methoxy-4-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenoxy]acetate;3-[(4-hydroxy-3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one (CID 158391371) is ethyl 2-bromoacetate;ethyl 2-[2-methoxy-4-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenoxy]acetate;3-[(4-hydroxy-3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for ethyl 2-bromoacetate;ethyl 2-[2-methoxy-4-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenoxy]acetate;3-[(4-hydroxy-3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for ethyl 2-bromoacetate;ethyl 2-[2-methoxy-4-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenoxy]acetate;3-[(4-hydroxy-3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one is CCOC(=O)CBr.CCOC(=O)COc1ccc(Cn2c(=O)oc3ccc(C)cc32)cc1OC.COc1cc(Cn2c(=O)oc3ccc(C)cc32)ccc1O.
What is the InChIKey of ethyl 2-bromoacetate;ethyl 2-[2-methoxy-4-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenoxy]acetate;3-[(4-hydroxy-3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one?
The InChIKey is GWZTZAAHWJZRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6.C16H15NO4.C4H7BrO2/c1-4-25-19(22)12-26-17-8-6-14(10-18(17)24-3)11-21-15-9-13(2)5-7-16(15)27-20(21)23;1-10-3-6-14-12(7-10)17(16(19)21-14)9-11-4-5-13(18)15(8-11)20-2;1-2-7-4(6)3-5/h5-10H,4,11-12H2,1-3H3;3-8,18H,9H2,1-2H3;2-3H2,1H3.
What are the key properties of ethyl 2-bromoacetate;ethyl 2-[2-methoxy-4-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenoxy]acetate;3-[(4-hydroxy-3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one?
ethyl 2-bromoacetate;ethyl 2-[2-methoxy-4-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenoxy]acetate;3-[(4-hydroxy-3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one has a molecular weight of 823.69 g/mol, XLogP of 6.51, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromoacetate;ethyl 2-[2-methoxy-4-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenoxy]acetate;3-[(4-hydroxy-3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 158391371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).