ethyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3-carboxylate

C18H21Cl2NO3 — CID 139215246

IUPACethyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3-carboxylate
SMILESCCOC(=O)C1=C/C(=N\C(C)(C)C)OC1(c1ccccc1)C(Cl)Cl
InChIInChI=1S/C18H21Cl2NO3/c1-5-23-15(22)13-11-14(21-17(2,3)4)24-18(13,16(19)20)12-9-7-6-8-10-12/h6-11,16H,5H2,1-4H3/b21-14+
InChIKeyJYSMQAJCCFWXBT-KGENOOAVSA-N
MW370.28 g/mol
LogP4.40
Rot. Bonds4

About ethyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3-carboxylate

ethyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3-carboxylate (PubChem CID 139215246) has the molecular formula C18H21Cl2NO3 and a molecular weight of 370.28 g/mol. Its IUPAC name is ethyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3-carboxylate
PubChem CID139215246
Molecular FormulaC18H21Cl2NO3
Molecular Weight370.28 g/mol
Exact Mass369.09
IUPAC Nameethyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3-carboxylate
SMILESCCOC(=O)C1=C/C(=N\C(C)(C)C)OC1(c1ccccc1)C(Cl)Cl
InChIInChI=1S/C18H21Cl2NO3/c1-5-23-15(22)13-11-14(21-17(2,3)4)24-18(13,16(19)20)12-9-7-6-8-10-12/h6-11,16H,5H2,1-4H3/b21-14+
InChIKeyJYSMQAJCCFWXBT-KGENOOAVSA-N
XLogP4.40
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3-carboxylate?
The IUPAC name of ethyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3-carboxylate (CID 139215246) is ethyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3-carboxylate.
What is the SMILES notation for ethyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3-carboxylate?
The canonical SMILES for ethyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3-carboxylate is CCOC(=O)C1=C/C(=N\C(C)(C)C)OC1(c1ccccc1)C(Cl)Cl.
What is the InChIKey of ethyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3-carboxylate?
The InChIKey is JYSMQAJCCFWXBT-KGENOOAVSA-N. The full InChI is InChI=1S/C18H21Cl2NO3/c1-5-23-15(22)13-11-14(21-17(2,3)4)24-18(13,16(19)20)12-9-7-6-8-10-12/h6-11,16H,5H2,1-4H3/b21-14+.
What are the key properties of ethyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3-carboxylate?
ethyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3-carboxylate has a molecular weight of 370.28 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3-carboxylate is sourced from PubChem (CID 139215246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).