2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate

C24H28Cl2FNO7S — CID 18979847

IUPAC2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate
SMILESCCOCCOC(=O)C1=C(C(=O)N(C(=O)CCl)c2cc(SCC(=O)OCC)c(Cl)cc2F)CCCC1
InChIInChI=1S/C24H28Cl2FNO7S/c1-3-33-9-10-35-24(32)16-8-6-5-7-15(16)23(31)28(21(29)13-25)19-12-20(17(26)11-18(19)27)36-14-22(30)34-4-2/h11-12H,3-10,13-14H2,1-2H3
InChIKeyPHBUYDUMRAJEHZ-UHFFFAOYSA-N
MW564.46 g/mol
LogP4.68
Rot. Bonds12

About 2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate

2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate (PubChem CID 18979847) has the molecular formula C24H28Cl2FNO7S and a molecular weight of 564.46 g/mol. Its IUPAC name is 2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate
PubChem CID18979847
Molecular FormulaC24H28Cl2FNO7S
Molecular Weight564.46 g/mol
Exact Mass563.09
IUPAC Name2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate
SMILESCCOCCOC(=O)C1=C(C(=O)N(C(=O)CCl)c2cc(SCC(=O)OCC)c(Cl)cc2F)CCCC1
InChIInChI=1S/C24H28Cl2FNO7S/c1-3-33-9-10-35-24(32)16-8-6-5-7-15(16)23(31)28(21(29)13-25)19-12-20(17(26)11-18(19)27)36-14-22(30)34-4-2/h11-12H,3-10,13-14H2,1-2H3
InChIKeyPHBUYDUMRAJEHZ-UHFFFAOYSA-N
XLogP4.68
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.46
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of 2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate (CID 18979847) is 2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for 2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for 2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate is CCOCCOC(=O)C1=C(C(=O)N(C(=O)CCl)c2cc(SCC(=O)OCC)c(Cl)cc2F)CCCC1.
What is the InChIKey of 2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate?
The InChIKey is PHBUYDUMRAJEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2FNO7S/c1-3-33-9-10-35-24(32)16-8-6-5-7-15(16)23(31)28(21(29)13-25)19-12-20(17(26)11-18(19)27)36-14-22(30)34-4-2/h11-12H,3-10,13-14H2,1-2H3.
What are the key properties of 2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate?
2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate has a molecular weight of 564.46 g/mol, XLogP of 4.68, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 18979847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).