2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetic acid

C17H17ClN2O6 — CID 126143627

IUPAC2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetic acid
SMILESC=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)O)c(OCC)c2)C1=O
InChIInChI=1S/C17H17ClN2O6/c1-3-5-20-16(23)12(19-17(20)24)7-10-6-11(18)15(26-9-14(21)22)13(8-10)25-4-2/h3,6-8H,1,4-5,9H2,2H3,(H,19,24)(H,21,22)/b12-7+
InChIKeyVTLNGQHUEVEVTD-KPKJPENVSA-N
MW380.78 g/mol
LogP2.28
Rot. Bonds8

About 2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetic acid

2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetic acid (PubChem CID 126143627) has the molecular formula C17H17ClN2O6 and a molecular weight of 380.78 g/mol. Its IUPAC name is 2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetic acid
PubChem CID126143627
Molecular FormulaC17H17ClN2O6
Molecular Weight380.78 g/mol
Exact Mass380.08
IUPAC Name2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetic acid
SMILESC=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)O)c(OCC)c2)C1=O
InChIInChI=1S/C17H17ClN2O6/c1-3-5-20-16(23)12(19-17(20)24)7-10-6-11(18)15(26-9-14(21)22)13(8-10)25-4-2/h3,6-8H,1,4-5,9H2,2H3,(H,19,24)(H,21,22)/b12-7+
InChIKeyVTLNGQHUEVEVTD-KPKJPENVSA-N
XLogP2.28
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.78
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126147428
2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 126146492
ethyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetate
CID 126130724
(5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126136369
2-[2,6-dichloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 126246549
(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 126251789
methyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate
CID 126243149
2-[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 126234834
2-[2-bromo-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 126138520
ethyl 2-[4-[[1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-chloro-6-ethoxyphenoxy]acetate
CID 3421212
4-[[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126261434
2-[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126181752

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetic acid (CID 126143627) is 2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetic acid is C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)O)c(OCC)c2)C1=O.
What is the InChIKey of 2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetic acid?
The InChIKey is VTLNGQHUEVEVTD-KPKJPENVSA-N. The full InChI is InChI=1S/C17H17ClN2O6/c1-3-5-20-16(23)12(19-17(20)24)7-10-6-11(18)15(26-9-14(21)22)13(8-10)25-4-2/h3,6-8H,1,4-5,9H2,2H3,(H,19,24)(H,21,22)/b12-7+.
What are the key properties of 2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetic acid?
2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetic acid has a molecular weight of 380.78 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 126143627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).