2-[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid

C18H13ClN2O5 — CID 21214144

IUPAC2-[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1
InChIInChI=1S/C18H13ClN2O5/c19-12-2-1-3-13(9-12)21-17(24)15(20-18(21)25)8-11-4-6-14(7-5-11)26-10-16(22)23/h1-9H,10H2,(H,20,25)(H,22,23)/b15-8+
InChIKeyNIIUUZWQPUNFPP-OVCLIPMQSA-N
MW372.76 g/mol
LogP2.90
Rot. Bonds5

About 2-[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid

2-[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid (PubChem CID 21214144) has the molecular formula C18H13ClN2O5 and a molecular weight of 372.76 g/mol. Its IUPAC name is 2-[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
PubChem CID21214144
Molecular FormulaC18H13ClN2O5
Molecular Weight372.76 g/mol
Exact Mass372.05
IUPAC Name2-[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1
InChIInChI=1S/C18H13ClN2O5/c19-12-2-1-3-13(9-12)21-17(24)15(20-18(21)25)8-11-4-6-14(7-5-11)26-10-16(22)23/h1-9H,10H2,(H,20,25)(H,22,23)/b15-8+
InChIKeyNIIUUZWQPUNFPP-OVCLIPMQSA-N
XLogP2.90
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.76
LogP ≤ 52.90
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid (CID 21214144) is 2-[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1.
What is the InChIKey of 2-[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is NIIUUZWQPUNFPP-OVCLIPMQSA-N. The full InChI is InChI=1S/C18H13ClN2O5/c19-12-2-1-3-13(9-12)21-17(24)15(20-18(21)25)8-11-4-6-14(7-5-11)26-10-16(22)23/h1-9H,10H2,(H,20,25)(H,22,23)/b15-8+.
What are the key properties of 2-[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid?
2-[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 372.76 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 21214144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).