2-(4-iodophenoxy)ethyl-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamic acid

C14H17IN2O4 — CID 134519328

IUPAC2-(4-iodophenoxy)ethyl-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamic acid
SMILESCNC(=O)/C=C/CN(CCOc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C14H17IN2O4/c1-16-13(18)3-2-8-17(14(19)20)9-10-21-12-6-4-11(15)5-7-12/h2-7H,8-10H2,1H3,(H,16,18)(H,19,20)/b3-2+
InChIKeyWQWZATVQUZRUJU-NSCUHMNNSA-N
MW404.20 g/mol
LogP1.95
Rot. Bonds7

About 2-(4-iodophenoxy)ethyl-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamic acid

2-(4-iodophenoxy)ethyl-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamic acid (PubChem CID 134519328) has the molecular formula C14H17IN2O4 and a molecular weight of 404.20 g/mol. Its IUPAC name is 2-(4-iodophenoxy)ethyl-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamic acid.

Molecular Properties

Compound Name2-(4-iodophenoxy)ethyl-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamic acid
PubChem CID134519328
Molecular FormulaC14H17IN2O4
Molecular Weight404.20 g/mol
Exact Mass404.02
IUPAC Name2-(4-iodophenoxy)ethyl-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamic acid
SMILESCNC(=O)/C=C/CN(CCOc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C14H17IN2O4/c1-16-13(18)3-2-8-17(14(19)20)9-10-21-12-6-4-11(15)5-7-12/h2-7H,8-10H2,1H3,(H,16,18)(H,19,20)/b3-2+
InChIKeyWQWZATVQUZRUJU-NSCUHMNNSA-N
XLogP1.95
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.20
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-4-amino-4-oxobut-2-enyl]-[2-(4-iodophenoxy)ethyl]carbamic acid
CID 134519244
(4-amino-4-oxobut-2-enyl)-[2-(4-iodophenoxy)ethyl]carbamic acid
CID 134519249
2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]carbamic acid
CID 134519276
[4-(azetidin-1-yl)-4-oxobut-2-enyl]-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]carbamic acid
CID 134519421
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
2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-[N-(2-methoxyethyl)anilino]-4-oxobut-2-enyl]carbamic acid
CID 134543965
3-[2-(4-iodophenoxy)ethyl]-1,1-dimethylurea
CID 100743856
3-(4-iodophenoxy)propanal
CID 54362023
1-benzyl-1-[2-[4-(4-butoxyphenyl)phenoxy]ethyl]-3-methylurea
CID 54220876
5-(4-iodophenoxy)pentanoic acid
CID 22915460
tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-(4-iodophenoxy)ethyl]carbamate
CID 67097763
4-iodo-N-methyl-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 60676165

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodophenoxy)ethyl-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamic acid?
The IUPAC name of 2-(4-iodophenoxy)ethyl-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamic acid (CID 134519328) is 2-(4-iodophenoxy)ethyl-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamic acid.
What is the SMILES notation for 2-(4-iodophenoxy)ethyl-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamic acid?
The canonical SMILES for 2-(4-iodophenoxy)ethyl-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamic acid is CNC(=O)/C=C/CN(CCOc1ccc(I)cc1)C(=O)O.
What is the InChIKey of 2-(4-iodophenoxy)ethyl-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamic acid?
The InChIKey is WQWZATVQUZRUJU-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H17IN2O4/c1-16-13(18)3-2-8-17(14(19)20)9-10-21-12-6-4-11(15)5-7-12/h2-7H,8-10H2,1H3,(H,16,18)(H,19,20)/b3-2+.
What are the key properties of 2-(4-iodophenoxy)ethyl-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamic acid?
2-(4-iodophenoxy)ethyl-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamic acid has a molecular weight of 404.20 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodophenoxy)ethyl-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamic acid is sourced from PubChem (CID 134519328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).