methyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate

C17H23IN2O5 — CID 134528510

IUPACmethyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CN(CCOc1ccc(I)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23IN2O5/c1-17(2,3)25-16(22)20(9-5-6-15(21)23-4)10-11-24-14-8-7-13(18)12-19-14/h5-8,12H,9-11H2,1-4H3/b6-5+
InChIKeyFZJYOMLQLFNAOW-AATRIKPKSA-N
MW462.28 g/mol
LogP3.03
Rot. Bonds7

About methyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate

methyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate (PubChem CID 134528510) has the molecular formula C17H23IN2O5 and a molecular weight of 462.28 g/mol. Its IUPAC name is methyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate
PubChem CID134528510
Molecular FormulaC17H23IN2O5
Molecular Weight462.28 g/mol
Exact Mass462.07
IUPAC Namemethyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CN(CCOc1ccc(I)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23IN2O5/c1-17(2,3)25-16(22)20(9-5-6-15(21)23-4)10-11-24-14-8-7-13(18)12-19-14/h5-8,12H,9-11H2,1-4H3/b6-5+
InChIKeyFZJYOMLQLFNAOW-AATRIKPKSA-N
XLogP3.03
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.28
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-methylamino]but-2-enoate
CID 154956611
2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-[N-(2-methoxyethyl)anilino]-4-oxobut-2-enyl]carbamic acid
CID 134543965
[4-(azetidin-1-yl)-4-oxobut-2-enyl]-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]carbamic acid
CID 134519421
2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]carbamic acid
CID 134519276
ethyl (E)-4-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate
CID 154956629
tert-butyl N-[(E)-4-[2-hydroxyethyl(methyl)amino]-4-oxobut-2-enyl]-N-[2-(4-iodophenoxy)ethyl]carbamate;(E)-N-(2-hydroxyethyl)-7-(4-iodophenoxy)-N-methylhept-2-enamide
CID 158357919
tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate
CID 163640618
ethyl (E)-4-[2-(4-iodophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbut-2-enoate;(E)-4-[2-(4-iodophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbut-2-enoic acid
CID 157444600
(E)-4-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-1-[[(E)-4-methoxy-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]but-1-enyl]phenoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid
CID 155054713
tert-butyl N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-(2-hydroxyethyl)carbamate
CID 90448134
methyl (Z)-5-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate
CID 10596129
2-(4-iodophenoxy)ethyl-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamic acid
CID 134519328

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate (CID 134528510) is methyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate is COC(=O)/C=C/CN(CCOc1ccc(I)cn1)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate?
The InChIKey is FZJYOMLQLFNAOW-AATRIKPKSA-N. The full InChI is InChI=1S/C17H23IN2O5/c1-17(2,3)25-16(22)20(9-5-6-15(21)23-4)10-11-24-14-8-7-13(18)12-19-14/h5-8,12H,9-11H2,1-4H3/b6-5+.
What are the key properties of methyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate?
methyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate has a molecular weight of 462.28 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate is sourced from PubChem (CID 134528510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).