propan-2-yl 2-[[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate

C26H33ClFNO6S — CID 67644712

IUPACpropan-2-yl 2-[[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
SMILESCCCCOC(=O)CSc1cc(N(C(=O)CC)C(=O)C2=C(C(=O)OC(C)C)CCCC2)c(F)cc1Cl
InChIInChI=1S/C26H33ClFNO6S/c1-5-7-12-34-24(31)15-36-22-14-21(20(28)13-19(22)27)29(23(30)6-2)25(32)17-10-8-9-11-18(17)26(33)35-16(3)4/h13-14,16H,5-12,15H2,1-4H3
InChIKeyNJBBAIKHHAXPLA-UHFFFAOYSA-N
MW542.07 g/mol
LogP6.01
Rot. Bonds11

About propan-2-yl 2-[[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate

propan-2-yl 2-[[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate (PubChem CID 67644712) has the molecular formula C26H33ClFNO6S and a molecular weight of 542.07 g/mol. Its IUPAC name is propan-2-yl 2-[[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
PubChem CID67644712
Molecular FormulaC26H33ClFNO6S
Molecular Weight542.07 g/mol
Exact Mass541.17
IUPAC Namepropan-2-yl 2-[[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
SMILESCCCCOC(=O)CSc1cc(N(C(=O)CC)C(=O)C2=C(C(=O)OC(C)C)CCCC2)c(F)cc1Cl
InChIInChI=1S/C26H33ClFNO6S/c1-5-7-12-34-24(31)15-36-22-14-21(20(28)13-19(22)27)29(23(30)6-2)25(32)17-10-8-9-11-18(17)26(33)35-16(3)4/h13-14,16H,5-12,15H2,1-4H3
InChIKeyNJBBAIKHHAXPLA-UHFFFAOYSA-N
XLogP6.01
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.07
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 propan-2-yl 2-[[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of propan-2-yl 2-[[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate (CID 67644712) is propan-2-yl 2-[[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for propan-2-yl 2-[[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate is CCCCOC(=O)CSc1cc(N(C(=O)CC)C(=O)C2=C(C(=O)OC(C)C)CCCC2)c(F)cc1Cl.
What is the InChIKey of propan-2-yl 2-[[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate?
The InChIKey is NJBBAIKHHAXPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClFNO6S/c1-5-7-12-34-24(31)15-36-22-14-21(20(28)13-19(22)27)29(23(30)6-2)25(32)17-10-8-9-11-18(17)26(33)35-16(3)4/h13-14,16H,5-12,15H2,1-4H3.
What are the key properties of propan-2-yl 2-[[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate?
propan-2-yl 2-[[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate has a molecular weight of 542.07 g/mol, XLogP of 6.01, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 67644712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).