ethyl 2-[(2,5-dichlorophenoxy)carbonyl-[[4-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]acetate

C28H26Cl2N2O7 — CID 15940387

IUPACethyl 2-[(2,5-dichlorophenoxy)carbonyl-[[4-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccc(OCCN2C(=O)COc3ccccc32)cc1)C(=O)Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C28H26Cl2N2O7/c1-2-36-27(34)17-31(28(35)39-25-15-20(29)9-12-22(25)30)16-19-7-10-21(11-8-19)37-14-13-32-23-5-3-4-6-24(23)38-18-26(32)33/h3-12,15H,2,13-14,16-18H2,1H3
InChIKeyWXKVTMPSLAAVHX-UHFFFAOYSA-N
MW573.43 g/mol
LogP5.36
Rot. Bonds10

About ethyl 2-[(2,5-dichlorophenoxy)carbonyl-[[4-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]acetate

ethyl 2-[(2,5-dichlorophenoxy)carbonyl-[[4-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]acetate (PubChem CID 15940387) has the molecular formula C28H26Cl2N2O7 and a molecular weight of 573.43 g/mol. Its IUPAC name is ethyl 2-[(2,5-dichlorophenoxy)carbonyl-[[4-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2,5-dichlorophenoxy)carbonyl-[[4-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]acetate
PubChem CID15940387
Molecular FormulaC28H26Cl2N2O7
Molecular Weight573.43 g/mol
Exact Mass572.11
IUPAC Nameethyl 2-[(2,5-dichlorophenoxy)carbonyl-[[4-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccc(OCCN2C(=O)COc3ccccc32)cc1)C(=O)Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C28H26Cl2N2O7/c1-2-36-27(34)17-31(28(35)39-25-15-20(29)9-12-22(25)30)16-19-7-10-21(11-8-19)37-14-13-32-23-5-3-4-6-24(23)38-18-26(32)33/h3-12,15H,2,13-14,16-18H2,1H3
InChIKeyWXKVTMPSLAAVHX-UHFFFAOYSA-N
XLogP5.36
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.43
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(2,5-dichlorophenoxy)carbonyl-[[4-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,5-dichlorophenoxy)carbonyl-[[4-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]acetate?
The IUPAC name of ethyl 2-[(2,5-dichlorophenoxy)carbonyl-[[4-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]acetate (CID 15940387) is ethyl 2-[(2,5-dichlorophenoxy)carbonyl-[[4-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]acetate.
What is the SMILES notation for ethyl 2-[(2,5-dichlorophenoxy)carbonyl-[[4-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]acetate?
The canonical SMILES for ethyl 2-[(2,5-dichlorophenoxy)carbonyl-[[4-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]acetate is CCOC(=O)CN(Cc1ccc(OCCN2C(=O)COc3ccccc32)cc1)C(=O)Oc1cc(Cl)ccc1Cl.
What is the InChIKey of ethyl 2-[(2,5-dichlorophenoxy)carbonyl-[[4-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]acetate?
The InChIKey is WXKVTMPSLAAVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N2O7/c1-2-36-27(34)17-31(28(35)39-25-15-20(29)9-12-22(25)30)16-19-7-10-21(11-8-19)37-14-13-32-23-5-3-4-6-24(23)38-18-26(32)33/h3-12,15H,2,13-14,16-18H2,1H3.
What are the key properties of ethyl 2-[(2,5-dichlorophenoxy)carbonyl-[[4-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]acetate?
ethyl 2-[(2,5-dichlorophenoxy)carbonyl-[[4-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]acetate has a molecular weight of 573.43 g/mol, XLogP of 5.36, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,5-dichlorophenoxy)carbonyl-[[4-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]acetate is sourced from PubChem (CID 15940387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).