2-methoxyethyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate

C22H25ClFNO7S — CID 15906730

IUPAC2-methoxyethyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
SMILESCOCCOC(=O)C1=C(C(=O)N(C(C)=O)c2cc(SCC(=O)OC)c(Cl)cc2F)CCCC1
InChIInChI=1S/C22H25ClFNO7S/c1-13(26)25(18-11-19(16(23)10-17(18)24)33-12-20(27)31-3)21(28)14-6-4-5-7-15(14)22(29)32-9-8-30-2/h10-11H,4-9,12H2,1-3H3
InChIKeyZEMMZUFBBKNGFD-UHFFFAOYSA-N
MW501.96 g/mol
LogP3.68
Rot. Bonds9

About 2-methoxyethyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate

2-methoxyethyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate (PubChem CID 15906730) has the molecular formula C22H25ClFNO7S and a molecular weight of 501.96 g/mol. Its IUPAC name is 2-methoxyethyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
PubChem CID15906730
Molecular FormulaC22H25ClFNO7S
Molecular Weight501.96 g/mol
Exact Mass501.10
IUPAC Name2-methoxyethyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
SMILESCOCCOC(=O)C1=C(C(=O)N(C(C)=O)c2cc(SCC(=O)OC)c(Cl)cc2F)CCCC1
InChIInChI=1S/C22H25ClFNO7S/c1-13(26)25(18-11-19(16(23)10-17(18)24)33-12-20(27)31-3)21(28)14-6-4-5-7-15(14)22(29)32-9-8-30-2/h10-11H,4-9,12H2,1-3H3
InChIKeyZEMMZUFBBKNGFD-UHFFFAOYSA-N
XLogP3.68
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.96
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of 2-methoxyethyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate (CID 15906730) is 2-methoxyethyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for 2-methoxyethyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate is COCCOC(=O)C1=C(C(=O)N(C(C)=O)c2cc(SCC(=O)OC)c(Cl)cc2F)CCCC1.
What is the InChIKey of 2-methoxyethyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
The InChIKey is ZEMMZUFBBKNGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFNO7S/c1-13(26)25(18-11-19(16(23)10-17(18)24)33-12-20(27)31-3)21(28)14-6-4-5-7-15(14)22(29)32-9-8-30-2/h10-11H,4-9,12H2,1-3H3.
What are the key properties of 2-methoxyethyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
2-methoxyethyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate has a molecular weight of 501.96 g/mol, XLogP of 3.68, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 15906730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).