2-[2,6-dichloro-4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid

C12H8Cl2N2O5 — CID 2913129

IUPAC2-[2,6-dichloro-4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
SMILESO=C(O)COc1c(Cl)cc(C=C2NC(=O)NC2=O)cc1Cl
InChIInChI=1S/C12H8Cl2N2O5/c13-6-1-5(3-8-11(19)16-12(20)15-8)2-7(14)10(6)21-4-9(17)18/h1-3H,4H2,(H,17,18)(H2,15,16,19,20)
InChIKeyMNVCIVCMYZQWDL-UHFFFAOYSA-N
MW331.11 g/mol
LogP1.64
Rot. Bonds4

About 2-[2,6-dichloro-4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid

2-[2,6-dichloro-4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid (PubChem CID 2913129) has the molecular formula C12H8Cl2N2O5 and a molecular weight of 331.11 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,6-dichloro-4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
PubChem CID2913129
Molecular FormulaC12H8Cl2N2O5
Molecular Weight331.11 g/mol
Exact Mass329.98
IUPAC Name2-[2,6-dichloro-4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
SMILESO=C(O)COc1c(Cl)cc(C=C2NC(=O)NC2=O)cc1Cl
InChIInChI=1S/C12H8Cl2N2O5/c13-6-1-5(3-8-11(19)16-12(20)15-8)2-7(14)10(6)21-4-9(17)18/h1-3H,4H2,(H,17,18)(H2,15,16,19,20)
InChIKeyMNVCIVCMYZQWDL-UHFFFAOYSA-N
XLogP1.64
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.11
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126053946
2-[2,6-dichloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 126246549
2-[2-bromo-6-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-iodophenoxy]acetic acid
CID 21216101
(5Z)-5-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 21215971
5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]imidazolidine-2,4-dione
CID 3264930
2-[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 3144103
(5Z)-5-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]imidazolidine-2,4-dione
CID 2287272
2-[2,6-dichloro-4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 126070238
2-[4-bromo-2-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 697019
2-[2-chloro-4-[(Z)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetic acid
CID 6518927
(5E)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 1319896
2-[2,6-dichloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 126076200

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2,6-dichloro-4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid (CID 2913129) is 2-[2,6-dichloro-4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2,6-dichloro-4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2,6-dichloro-4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid is O=C(O)COc1c(Cl)cc(C=C2NC(=O)NC2=O)cc1Cl.
What is the InChIKey of 2-[2,6-dichloro-4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid?
The InChIKey is MNVCIVCMYZQWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N2O5/c13-6-1-5(3-8-11(19)16-12(20)15-8)2-7(14)10(6)21-4-9(17)18/h1-3H,4H2,(H,17,18)(H2,15,16,19,20).
What are the key properties of 2-[2,6-dichloro-4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid?
2-[2,6-dichloro-4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid has a molecular weight of 331.11 g/mol, XLogP of 1.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 2913129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).