ethyl 2-[2,3-dichloro-4-(2-oxo-3,4-dihydro-1,3-benzoxazine-6-carbonyl)phenoxy]acetate

C19H15Cl2NO6 — CID 13409014

IUPACethyl 2-[2,3-dichloro-4-(2-oxo-3,4-dihydro-1,3-benzoxazine-6-carbonyl)phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(=O)c2ccc3c(c2)CNC(=O)O3)c(Cl)c1Cl
InChIInChI=1S/C19H15Cl2NO6/c1-2-26-15(23)9-27-14-6-4-12(16(20)17(14)21)18(24)10-3-5-13-11(7-10)8-22-19(25)28-13/h3-7H,2,8-9H2,1H3,(H,22,25)
InChIKeyOYXIJVJDOJLVMI-UHFFFAOYSA-N
MW424.24 g/mol
LogP3.77
Rot. Bonds6

About ethyl 2-[2,3-dichloro-4-(2-oxo-3,4-dihydro-1,3-benzoxazine-6-carbonyl)phenoxy]acetate

ethyl 2-[2,3-dichloro-4-(2-oxo-3,4-dihydro-1,3-benzoxazine-6-carbonyl)phenoxy]acetate (PubChem CID 13409014) has the molecular formula C19H15Cl2NO6 and a molecular weight of 424.24 g/mol. Its IUPAC name is ethyl 2-[2,3-dichloro-4-(2-oxo-3,4-dihydro-1,3-benzoxazine-6-carbonyl)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2,3-dichloro-4-(2-oxo-3,4-dihydro-1,3-benzoxazine-6-carbonyl)phenoxy]acetate
PubChem CID13409014
Molecular FormulaC19H15Cl2NO6
Molecular Weight424.24 g/mol
Exact Mass423.03
IUPAC Nameethyl 2-[2,3-dichloro-4-(2-oxo-3,4-dihydro-1,3-benzoxazine-6-carbonyl)phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(=O)c2ccc3c(c2)CNC(=O)O3)c(Cl)c1Cl
InChIInChI=1S/C19H15Cl2NO6/c1-2-26-15(23)9-27-14-6-4-12(16(20)17(14)21)18(24)10-3-5-13-11(7-10)8-22-19(25)28-13/h3-7H,2,8-9H2,1H3,(H,22,25)
InChIKeyOYXIJVJDOJLVMI-UHFFFAOYSA-N
XLogP3.77
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.24
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[2,3-dichloro-4-[3-[(dimethylamino)methyl]-4-hydroxybenzoyl]phenoxy]acetate
CID 12854005
[5-[2,3-dichloro-4-(2-ethoxy-2-oxoethoxy)benzoyl]-2-hydroxyphenyl]methyl-trimethylazanium
CID 13408964
ethyl 2-[2,3-dichloro-4-(2,2,3,3,4,4,4-heptadeuteriobutanoyl)phenoxy]acetate
CID 169438211
ethyl 2-[2-(4-chlorobenzoyl)-4-ethylphenoxy]acetate
CID 54226041
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
ethyl 2-[4-chloro-2-(3-fluorobenzoyl)phenoxy]acetate
CID 58962617
4-[3-chloro-4-(2-ethoxy-2-oxoethoxy)phenyl]-4-oxobutanoic acid
CID 14878288
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
ethyl 2-(2-amino-5-chlorophenoxy)acetate
CID 62305338
2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetic acid;ethyl 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetate
CID 161411861
ethyl 2-[2-chloro-4-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetate
CID 126117601
2,3-dihydro-1-benzofuran-5-yl-(2-ethoxy-5-methylphenyl)methanone
CID 62301805

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,3-dichloro-4-(2-oxo-3,4-dihydro-1,3-benzoxazine-6-carbonyl)phenoxy]acetate?
The IUPAC name of ethyl 2-[2,3-dichloro-4-(2-oxo-3,4-dihydro-1,3-benzoxazine-6-carbonyl)phenoxy]acetate (CID 13409014) is ethyl 2-[2,3-dichloro-4-(2-oxo-3,4-dihydro-1,3-benzoxazine-6-carbonyl)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2,3-dichloro-4-(2-oxo-3,4-dihydro-1,3-benzoxazine-6-carbonyl)phenoxy]acetate?
The canonical SMILES for ethyl 2-[2,3-dichloro-4-(2-oxo-3,4-dihydro-1,3-benzoxazine-6-carbonyl)phenoxy]acetate is CCOC(=O)COc1ccc(C(=O)c2ccc3c(c2)CNC(=O)O3)c(Cl)c1Cl.
What is the InChIKey of ethyl 2-[2,3-dichloro-4-(2-oxo-3,4-dihydro-1,3-benzoxazine-6-carbonyl)phenoxy]acetate?
The InChIKey is OYXIJVJDOJLVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2NO6/c1-2-26-15(23)9-27-14-6-4-12(16(20)17(14)21)18(24)10-3-5-13-11(7-10)8-22-19(25)28-13/h3-7H,2,8-9H2,1H3,(H,22,25).
What are the key properties of ethyl 2-[2,3-dichloro-4-(2-oxo-3,4-dihydro-1,3-benzoxazine-6-carbonyl)phenoxy]acetate?
ethyl 2-[2,3-dichloro-4-(2-oxo-3,4-dihydro-1,3-benzoxazine-6-carbonyl)phenoxy]acetate has a molecular weight of 424.24 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,3-dichloro-4-(2-oxo-3,4-dihydro-1,3-benzoxazine-6-carbonyl)phenoxy]acetate is sourced from PubChem (CID 13409014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).