2-[2-[2-(3,5-dibromophenoxy)ethoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate

C17H21Br2NO6 — CID 56976207

IUPAC2-[2-[2-(3,5-dibromophenoxy)ethoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCOCCOc1cc(Br)cc(Br)c1
InChIInChI=1S/C17H21Br2NO6/c1-12(2)16(21)25-4-3-20-17(22)26-8-6-23-5-7-24-15-10-13(18)9-14(19)11-15/h9-11H,1,3-8H2,2H3,(H,20,22)
InChIKeyPVWHXJDSFBMKGL-UHFFFAOYSA-N
MW495.16 g/mol
LogP3.45
Rot. Bonds11

About 2-[2-[2-(3,5-dibromophenoxy)ethoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate

2-[2-[2-(3,5-dibromophenoxy)ethoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 56976207) has the molecular formula C17H21Br2NO6 and a molecular weight of 495.16 g/mol. Its IUPAC name is 2-[2-[2-(3,5-dibromophenoxy)ethoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[2-(3,5-dibromophenoxy)ethoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
PubChem CID56976207
Molecular FormulaC17H21Br2NO6
Molecular Weight495.16 g/mol
Exact Mass492.97
IUPAC Name2-[2-[2-(3,5-dibromophenoxy)ethoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCOCCOc1cc(Br)cc(Br)c1
InChIInChI=1S/C17H21Br2NO6/c1-12(2)16(21)25-4-3-20-17(22)26-8-6-23-5-7-24-15-10-13(18)9-14(19)11-15/h9-11H,1,3-8H2,2H3,(H,20,22)
InChIKeyPVWHXJDSFBMKGL-UHFFFAOYSA-N
XLogP3.45
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.16
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-(3,5-dichlorophenoxy)ethoxy]ethoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 57069602
2-[2-[4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]ethoxy]phenyl]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 118331491
ethane;2-[2-(4-methylphenoxy)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 156747138
2-[2-[4-[2-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 59378635
2-[2-[2-(prop-1-en-2-yloxymethoxy)ethoxycarbonylamino]ethoxy]ethyl 2-methylprop-2-enoate
CID 23571684
2-[2-[3-(trimethyl-λ4-sulfanyl)propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 139355367
2-[2-(4-methylpentoxy)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 166456371
2-[2-[3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 118333861
2-[2-(heptoxycarbonylamino)ethoxy]ethyl 2-methylprop-2-enoate
CID 129193329
3-[2-[4-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]ethoxy]phenyl]ethoxycarbonylamino]propyl 2-methylprop-2-enoate
CID 118331503
2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 21252575
2-[2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-formyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 167071208

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3,5-dibromophenoxy)ethoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-[2-(3,5-dibromophenoxy)ethoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate (CID 56976207) is 2-[2-[2-(3,5-dibromophenoxy)ethoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[2-(3,5-dibromophenoxy)ethoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[2-(3,5-dibromophenoxy)ethoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)OCCOCCOc1cc(Br)cc(Br)c1.
What is the InChIKey of 2-[2-[2-(3,5-dibromophenoxy)ethoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is PVWHXJDSFBMKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Br2NO6/c1-12(2)16(21)25-4-3-20-17(22)26-8-6-23-5-7-24-15-10-13(18)9-14(19)11-15/h9-11H,1,3-8H2,2H3,(H,20,22).
What are the key properties of 2-[2-[2-(3,5-dibromophenoxy)ethoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?
2-[2-[2-(3,5-dibromophenoxy)ethoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 495.16 g/mol, XLogP of 3.45, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3,5-dibromophenoxy)ethoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 56976207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).