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

C25H23ClFNO6S — CID 15906728

IUPACmethyl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
SMILESCOC(=O)CSc1cc(N(C(=O)C2=C(C(=O)OC)CCCC2)C(=O)c2ccccc2)c(F)cc1Cl
InChIInChI=1S/C25H23ClFNO6S/c1-33-22(29)14-35-21-13-20(19(27)12-18(21)26)28(23(30)15-8-4-3-5-9-15)24(31)16-10-6-7-11-17(16)25(32)34-2/h3-5,8-9,12-13H,6-7,10-11,14H2,1-2H3
InChIKeyFAZQZRQSLOZQHW-UHFFFAOYSA-N
MW519.98 g/mol
LogP4.96
Rot. Bonds7

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

methyl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate (PubChem CID 15906728) has the molecular formula C25H23ClFNO6S and a molecular weight of 519.98 g/mol. Its IUPAC name is methyl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
PubChem CID15906728
Molecular FormulaC25H23ClFNO6S
Molecular Weight519.98 g/mol
Exact Mass519.09
IUPAC Namemethyl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
SMILESCOC(=O)CSc1cc(N(C(=O)C2=C(C(=O)OC)CCCC2)C(=O)c2ccccc2)c(F)cc1Cl
InChIInChI=1S/C25H23ClFNO6S/c1-33-22(29)14-35-21-13-20(19(27)12-18(21)26)28(23(30)15-8-4-3-5-9-15)24(31)16-10-6-7-11-17(16)25(32)34-2/h3-5,8-9,12-13H,6-7,10-11,14H2,1-2H3
InChIKeyFAZQZRQSLOZQHW-UHFFFAOYSA-N
XLogP4.96
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.98
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of methyl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate (CID 15906728) is methyl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for methyl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for methyl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate is COC(=O)CSc1cc(N(C(=O)C2=C(C(=O)OC)CCCC2)C(=O)c2ccccc2)c(F)cc1Cl.
What is the InChIKey of methyl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
The InChIKey is FAZQZRQSLOZQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFNO6S/c1-33-22(29)14-35-21-13-20(19(27)12-18(21)26)28(23(30)15-8-4-3-5-9-15)24(31)16-10-6-7-11-17(16)25(32)34-2/h3-5,8-9,12-13H,6-7,10-11,14H2,1-2H3.
What are the key properties of methyl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
methyl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate has a molecular weight of 519.98 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 15906728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).