propyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate

C23H27ClFNO6S — CID 15906733

IUPACpropyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
SMILESCCCOC(=O)C1=C(C(=O)N(C(=O)CC)c2cc(SCC(=O)OC)c(Cl)cc2F)CCCC1
InChIInChI=1S/C23H27ClFNO6S/c1-4-10-32-23(30)15-9-7-6-8-14(15)22(29)26(20(27)5-2)18-12-19(16(24)11-17(18)25)33-13-21(28)31-3/h11-12H,4-10,13H2,1-3H3
InChIKeyNYQIWQRIBTYGLX-UHFFFAOYSA-N
MW499.99 g/mol
LogP4.84
Rot. Bonds9

About propyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate

propyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate (PubChem CID 15906733) has the molecular formula C23H27ClFNO6S and a molecular weight of 499.99 g/mol. Its IUPAC name is propyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namepropyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
PubChem CID15906733
Molecular FormulaC23H27ClFNO6S
Molecular Weight499.99 g/mol
Exact Mass499.12
IUPAC Namepropyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
SMILESCCCOC(=O)C1=C(C(=O)N(C(=O)CC)c2cc(SCC(=O)OC)c(Cl)cc2F)CCCC1
InChIInChI=1S/C23H27ClFNO6S/c1-4-10-32-23(30)15-9-7-6-8-14(15)22(29)26(20(27)5-2)18-12-19(16(24)11-17(18)25)33-13-21(28)31-3/h11-12H,4-10,13H2,1-3H3
InChIKeyNYQIWQRIBTYGLX-UHFFFAOYSA-N
XLogP4.84
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.99
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of propyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate (CID 15906733) is propyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for propyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for propyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate is CCCOC(=O)C1=C(C(=O)N(C(=O)CC)c2cc(SCC(=O)OC)c(Cl)cc2F)CCCC1.
What is the InChIKey of propyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate?
The InChIKey is NYQIWQRIBTYGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFNO6S/c1-4-10-32-23(30)15-9-7-6-8-14(15)22(29)26(20(27)5-2)18-12-19(16(24)11-17(18)25)33-13-21(28)31-3/h11-12H,4-10,13H2,1-3H3.
What are the key properties of propyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate?
propyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate has a molecular weight of 499.99 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 15906733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).