butyl 2-[1,3-bis(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]acetate

C21H18Cl2N2O4 — CID 70546540

IUPACbutyl 2-[1,3-bis(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]acetate
SMILESCCCCOC(=O)C=C1C(=O)N(c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C21H18Cl2N2O4/c1-2-3-12-29-19(26)13-18-20(27)25(17-10-6-15(23)7-11-17)21(28)24(18)16-8-4-14(22)5-9-16/h4-11,13H,2-3,12H2,1H3
InChIKeyQOENWNAZCWKZSC-UHFFFAOYSA-N
MW433.29 g/mol
LogP5.19
Rot. Bonds6

About butyl 2-[1,3-bis(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]acetate

butyl 2-[1,3-bis(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]acetate (PubChem CID 70546540) has the molecular formula C21H18Cl2N2O4 and a molecular weight of 433.29 g/mol. Its IUPAC name is butyl 2-[1,3-bis(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]acetate.

Molecular Properties

Compound Namebutyl 2-[1,3-bis(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]acetate
PubChem CID70546540
Molecular FormulaC21H18Cl2N2O4
Molecular Weight433.29 g/mol
Exact Mass432.06
IUPAC Namebutyl 2-[1,3-bis(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]acetate
SMILESCCCCOC(=O)C=C1C(=O)N(c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C21H18Cl2N2O4/c1-2-3-12-29-19(26)13-18-20(27)25(17-10-6-15(23)7-11-17)21(28)24(18)16-8-4-14(22)5-9-16/h4-11,13H,2-3,12H2,1H3
InChIKeyQOENWNAZCWKZSC-UHFFFAOYSA-N
XLogP5.19
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.29
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 butyl 2-[1,3-bis(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]acetate?
The IUPAC name of butyl 2-[1,3-bis(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]acetate (CID 70546540) is butyl 2-[1,3-bis(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]acetate.
What is the SMILES notation for butyl 2-[1,3-bis(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]acetate?
The canonical SMILES for butyl 2-[1,3-bis(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]acetate is CCCCOC(=O)C=C1C(=O)N(c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of butyl 2-[1,3-bis(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]acetate?
The InChIKey is QOENWNAZCWKZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O4/c1-2-3-12-29-19(26)13-18-20(27)25(17-10-6-15(23)7-11-17)21(28)24(18)16-8-4-14(22)5-9-16/h4-11,13H,2-3,12H2,1H3.
What are the key properties of butyl 2-[1,3-bis(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]acetate?
butyl 2-[1,3-bis(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]acetate has a molecular weight of 433.29 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[1,3-bis(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]acetate is sourced from PubChem (CID 70546540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).