3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5-propan-2-ylideneimidazolidine-2,4-dione

C15H12Cl2N2O3 — CID 14551389

IUPAC3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5-propan-2-ylideneimidazolidine-2,4-dione
SMILESC#CCOc1cc(N2C(=O)NC(=C(C)C)C2=O)c(Cl)cc1Cl
InChIInChI=1S/C15H12Cl2N2O3/c1-4-5-22-12-7-11(9(16)6-10(12)17)19-14(20)13(8(2)3)18-15(19)21/h1,6-7H,5H2,2-3H3,(H,18,21)
InChIKeyJKTJPHZTTZDCGF-UHFFFAOYSA-N
MW339.18 g/mol
LogP3.36
Rot. Bonds3

About 3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5-propan-2-ylideneimidazolidine-2,4-dione

3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5-propan-2-ylideneimidazolidine-2,4-dione (PubChem CID 14551389) has the molecular formula C15H12Cl2N2O3 and a molecular weight of 339.18 g/mol. Its IUPAC name is 3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5-propan-2-ylideneimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5-propan-2-ylideneimidazolidine-2,4-dione
PubChem CID14551389
Molecular FormulaC15H12Cl2N2O3
Molecular Weight339.18 g/mol
Exact Mass338.02
IUPAC Name3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5-propan-2-ylideneimidazolidine-2,4-dione
SMILESC#CCOc1cc(N2C(=O)NC(=C(C)C)C2=O)c(Cl)cc1Cl
InChIInChI=1S/C15H12Cl2N2O3/c1-4-5-22-12-7-11(9(16)6-10(12)17)19-14(20)13(8(2)3)18-15(19)21/h1,6-7H,5H2,2-3H3,(H,18,21)
InChIKeyJKTJPHZTTZDCGF-UHFFFAOYSA-N
XLogP3.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.18
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5-propan-2-ylideneimidazolidine-2,4-dione?
The IUPAC name of 3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5-propan-2-ylideneimidazolidine-2,4-dione (CID 14551389) is 3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5-propan-2-ylideneimidazolidine-2,4-dione.
What is the SMILES notation for 3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5-propan-2-ylideneimidazolidine-2,4-dione?
The canonical SMILES for 3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5-propan-2-ylideneimidazolidine-2,4-dione is C#CCOc1cc(N2C(=O)NC(=C(C)C)C2=O)c(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5-propan-2-ylideneimidazolidine-2,4-dione?
The InChIKey is JKTJPHZTTZDCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2O3/c1-4-5-22-12-7-11(9(16)6-10(12)17)19-14(20)13(8(2)3)18-15(19)21/h1,6-7H,5H2,2-3H3,(H,18,21).
What are the key properties of 3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5-propan-2-ylideneimidazolidine-2,4-dione?
3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5-propan-2-ylideneimidazolidine-2,4-dione has a molecular weight of 339.18 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5-propan-2-ylideneimidazolidine-2,4-dione is sourced from PubChem (CID 14551389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).